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Ursolic acid

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD050
Compound Name Ursolic acid
Phytochemical category Pentacyclic triterpenoid
PubChem Id 64945
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Molecular Formula C30H48O3
Canonical SMILES Notation CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
Binomial Name Ocimum sanctum
Vernacular Names Thulasi/Tulsi/Holy Basil
Plant Part Leaf
Family Labiatae
Description Herpes simplex virus, Human papillomavirus, Human hepatitis C virus, Rotavirus, and Human immunodeficiency virus.?
Mechanism of action It hampers the early stages of the viral replication cycle, as a significant reduction in the number and size of viroplasms, consistent with a decrease in VP6 and NSP2 viral proteins.
Molecular weight 456.70 g/mol
XLOGP3 7.34
Num. H-bond acceptors 3
Num. H-bond donors 2
Rotatable bonds 1
Topological polar surface area 57.53 Ų
Bioavailability Score 0.85
Druglikeness Yes
Lipinski 1 violation
References Tohm? MJ, Gim?nez MC, Peralta A, Colombo MI, Delgui LR. Ursolic acid: A novel antiviral compound inhibiting rotavirus infection in vitro. International journal of antimicrobial agents. 2019 Nov 1;54(5):601-9.

Torvoside H

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD049
Compound Name Torvoside H
Phytochemical category Steroid saponin
PubChem Id 70697829
IUPAC Name(1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
Molecular Formula C45H74O18
Canonical SMILES Notation CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Binomial Name Solanum torvum
Vernacular Names Sundaikkai/Kottuvastu/Anachunda
Plant Part Fruits
Family Solanaceae
Description Herpes simplex virus type 1, H1N1, Influenza viruses, Herpes simplex virus type 1, and SARS-CoV-2.
Mechanism of action It inhibits viral replication by targeting proteases.
Molecular weight 903.06 g/mol
XLOGP3 -0.05
Num. H-bond acceptors 18
Num. H-bond donors 10
Rotatable bonds 11
Topological polar surface area 283.98 Ų
Bioavailability Score 0.17
Druglikeness No
Lipinski 3 violation
References Arthan D, Svasti J, Kittakoop P, Pittayakhachonwut D, Tanticharoen M, Thebtaranonth Y. Antiviral isoflavonoid sulfate and steroidal glycosides from the fruits of Solanum torvum. Phytochemistry. 2002 Feb 1;59(4):459-63. Saravanan KM, Zhang H, Senthil R, Vijayakumar KK, Sounderrajan V, Wei Y, Shakila H. Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds. Journal of Biomolecular Structure and Dynamics. 2020 Oct 16:1-9.

Thymol

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD048
Compound Name Thymol
Phytochemical category Phenolic monoterpenoid
PubChem Id 6989
IUPAC Name5-methyl-2-propan-2-ylphenol
Molecular Formula C10H14O
Canonical SMILES Notation CC1=CC(=C(C=C1)C(C)C)O
Binomial Name Cinnamonium verum
Vernacular Names Pattai//Dalchini/Cinnamon
Plant Part Tree bark
Family ?Lauraceae
Description Herpes simplex virus type 1, Human rhinoviruses and Influenza viruses
Mechanism of action ?It inhibits viral host cell fusion via depletion of viral cholesterol from the HIV-1 envelope membranes, thus blocking the entry of the virus into the host system
Molecular weight 150.22 g/mol
XLOGP3 3.49
Num. H-bond acceptors 1
Num. H-bond donors 1
Rotatable bonds 1
Topological polar surface area 20.23 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Sharifi-Rad J, Salehi B, Schnitzler P, Ayatollahi SA, Kobarfard F, Fathi M, Eisazadeh M, Sharifi-Rad M. Susceptibility of herpes simplex virus type 1 to monoterpenes thymol, carvacrol, p-cymene and essential oils of Sinapis arvensis L., Lallemantia royleana Benth. and Pulicaria vulgaris Gaertn. Cellular and Molecular Biology. 2017 Aug 30;63(8):42-7.

Trans-anethole

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD047
Compound Name Trans-anethole
Phytochemical category Monomethoxybenzene
PubChem Id 637563
IUPAC Name1-methoxy-4-[(E)-prop-1-enyl]benzene
Molecular Formula C10H12O
Canonical SMILES Notation CC=CC1=CC=C(C=C1)OC
Binomial Name Foeniculum vulgare
Vernacular Names Sombu/Perunjeeragam/Pedhajilakarra/sweet fennel
Plant Part Seed
Family Apiaceae
Description Herpes simplex virus type 1 and SARS-CoV-2.
Mechanism of action It inhibits specifically the viral DNA polymerase during the replicationcycle when new viral DNA is synthesized.
Molecular weight 148.20 g/mol
XLOGP3 3.3
Num. H-bond acceptors 1
Num. H-bond donors 0
Rotatable bonds 2
Topological polar surface area 9.23 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Astani A, Reichling J, Schnitzler P. Screening for antiviral activities of isolated compounds from essential oils. Evidence-based complementary and alternative medicine. 2011 Jan 1;2011.

Rutin

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD046
Compound Name Rutin
Phytochemical category Flavanoid
PubChem Id 5280805
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular Formula C27H30O16
Canonical SMILES Notation CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Binomial Name Azadirachta indica
Vernacular Names Vepilai/Vepaku/Margosa/Neem
Plant Part Leaf
Family Meliaceae
Description Avian influenza virus, Herpes viruses, Parainfluenza virus, Hepatitis C virus, and SARS-CoV-2.
Mechanism of action It hinhibits viral replication and translation mechanisms; limits the activity of some heat shock proteins.
Molecular weight 610.52 g/mol
XLOGP3 -0.33
Num. H-bond acceptors 16
Num. H-bond donors 10
Rotatable bonds 6
Topological polar surface area 269.43 Ų
Bioavailability Score 0.17
Druglikeness No
Lipinski 3 violation
References Orhan DD, ?z?elik B, ?zgen S, Ergun F. Antibacterial, antifungal, and antiviral activities of some flavonoids. Microbiological research. 2010 Aug 20;165(6):496-504. Ibrahim AK, Youssef AI, Arafa AS, Ahmed SA. Anti-H5N1 virus flavonoids from Capparis sinaica Veill. Natural product research. 2013 Nov 1;27(22):2149-53.

Rosmarinic acid

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD045
Compound Name Rosmarinic acid
Phytochemical category Phenolic monoterpenoid
PubChem Id 5281792
IUPAC Name(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Molecular Formula C18H16O8
Canonical SMILES Notation C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Binomial Name Mentha piperita
Vernacular Names Pudina/Peppermint
Plant Part Leaf
Family Lamiaceae
Description Hepatitis B virus and Human immunodeficiency virus.
Mechanism of action It inhibits ?-Pol binding and viral replication.
Molecular weight 360.31 g/mol
XLOGP3 2.36
Num. H-bond acceptors 8
Num. H-bond donors 5
Rotatable bonds 7
Topological polar surface area 144.52 Ų
Bioavailability Score 0.56
Druglikeness Yes
Lipinski 0 violation
References Tsukamoto Y, Ikeda S, Uwai K, Taguchi R, Chayama K, Sakaguchi T, Narita R, Yao WL, Takeuchi F, Otakaki Y, Watashi K. Rosmarinic acid is a novel inhibitor for Hepatitis B virus replication targeting viral epsilon RNA-polymerase interaction. PLoS One. 2018 May 21;13(5):e0197664.

Quercetin

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD044
Compound Name Quercetin
Phytochemical category polyphenolic flavanoid
PubChem Id 5280343
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Molecular Formula C15H10O7
Canonical SMILES Notation C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Binomial Name Allium ascalonicum
Vernacular Names Chinna vengayam/Shallots
Plant Part Bulb
Family Liliaceae
Description Dengue virus, Herpes viruses, and Influenza A virus
Mechanism of action It inhibits different stages of intracellular replication of DENV-2 instead of early stages of its replication cycle such as virus attachment or entry.?
Molecular weight 302.24 g/mol
XLOGP3 1.54
Num. H-bond acceptors 7
Num. H-bond donors 5
Rotatable bonds 1
Topological polar surface area 131.36 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Zandi K, Teoh BT, Sam SS, Wong PF, Mustafa MR, AbuBakar S. Antiviral activity of four types of bioflavonoid against dengue virus type-2. Virology journal. 2011 Dec;8(1):1-1. Wu W, Li R, Li X, He J, Jiang S, Liu S, Yang J. Quercetin as an antiviral agent inhibits influenza A virus (IAV) entry. Viruses. 2016 Jan;8(1):6.

Quinic acid

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD043
Compound Name Quinic acid
Phytochemical category cyclic polyol
PubChem Id 6508
IUPAC Name(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Molecular Formula C7H12O6
Canonical SMILES Notation C1C(C(C(CC1(C(=O)O)O)O)O)O
Binomial Name Eucalyptus globulus
Vernacular Names Karpura Maram/ Safeda/Eucalyptus tree
Plant Part Leaf
Family Myrtaceae
Description Hepatitis B virus and HIV.
Mechanism of action It inhibits the viral replication mechanism
Molecular weight 192.17 g/mol
XLOGP3 -2.37
Num. H-bond acceptors 6
Num. H-bond donors 5
Rotatable bonds 1
Topological polar surface area 118.22 Ų
Bioavailability Score 0.56
Druglikeness Yes
Lipinski 0 violation
References Wang GF, Shi LP, Ren YD, Liu QF, Liu HF, Zhang RJ, Li Z, Zhu FH, He PL, Tang W, Tao PZ. Anti-hepatitis B virus activity of chlorogenic acid, quinic acid and caffeic acid in vivo and in vitro. Antiviral research. 2009 Aug 1;83(2):186-90.

Piperine

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD042
Compound Name Piperine
Phytochemical category Alkaloid
PubChem Id 638024
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Molecular Formula C17H19NO3
Canonical SMILES Notation C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
Binomial Name Piper nigrum
Vernacular Names Piperaceae
Plant Part Fruit
Family Piperaceae
Description Hepatitis B virus, Dengue, Ebola, and SARS-CoV-2.
Mechanism of action It could inhibit the viral replication by targetting methyltransferase, protease, and interferon inhibitory domain of the viral proteins.
Molecular weight 285.34 g/mol
XLOGP3 3.46
Num. H-bond acceptors 3
Num. H-bond donors 0
Rotatable bonds 4
Topological polar surface area 38.77 Ų
Bioavailability Score 0.55
Druglikeness Yes
Lipinski 0 violation
References Jiang ZY, Liu WF, Zhang XM, Luo J, Ma YB, Chen JJ. Anti-HBV active constituents from Piper longum. Bioorganic & medicinal chemistry letters. 2013 Apr 1;23(7):2123-7. Nag A, Chowdhury RR. Piperine, an alkaloid of black pepper seeds can effectively inhibit the antiviral enzymes of Dengue and Ebola viruses, an in silico molecular docking study. Virusdisease. 2020 Sep;31(3):308-15.

P-coumaric acid

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Indian Plant Antiviral Compound Database (IMPAC)

Indian Plant Antiviral Compound Description
InAVPCDB Accession Number AVD041
Compound Name P-coumaric acid
Phytochemical category Phenol
PubChem Id 637542
IUPAC Name(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Molecular Formula C9H8O3
Canonical SMILES Notation C1=CC(=CC=C1C=CC(=O)O)O
Binomial Name Elephantopus scaber
Vernacular Names Anashovadi/Samdudri/Enugabira/Elephant foot
Plant Part Leaf
Family Asteraceae
Description Herpes simplex virus-1 and SARS-CoV-2.
Mechanism of action It inhibits the viral proteases.
Molecular weight 164.16 g/mol
XLOGP3 1.46
Num. H-bond acceptors 3
Num. H-bond donors 2
Rotatable bonds 2
Topological polar surface area 57.53 Ų
Bioavailability Score 0.85
Druglikeness Yes
Lipinski 0 violation
References Hossain MK, Choi HY, Hwang JS, Dayem AA, Kim JH, Kim YB, Poo H, Cho SG. Antiviral activity of 3, 4?-dihydroxyflavone on influenza a virus. Journal of Microbiology. 2014 Jun 1;52(6):521-6. Schnitzler P, Neuner A, Nolkemper S, Zundel C, Nowack H, Sensch KH, Reichling J. Antiviral activity and mode of action of propolis extracts and selected compounds. Phytotherapy Research. 2010 Jan;24(S1):S20-8.
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