Vernodalol
PubChem CID: 442318
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| Compound Synonyms | Vernodalol, 65388-17-2, CHEBI:9960, DTXSID10331796, C09577, [(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate, [(4aR,5R,6S,7S,8aR)-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate, AC1L9CLB, ((4aR,5R,6S,7S,8aR)-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8a-vinyl-1,4a,5,6,7,8-hexahydroisochromen-7-yl) 2-(hydroxymethyl)prop-2-enoate, ((4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl) 2-(hydroxymethyl)prop-2-enoate, CHEMBL1172876, DTXCID10282890, ZINC04098206, Vernodalol, >=95% (LC/MS-ELSD), Q27108534, (4aR,5R,6S,7S,8aR)-8a-Ethenyloctahydro-5-hydroxy-7-[[2-(hydroxymethyl)-1-oxo-2-propenyl]oxy]-a,4-bis(methylene)-3-oxo-1H-2-Benzopyran-6-acetic Acid Methyl Ester, [4aR-(4aa,5a,6ss,7a,8aa)]-8a-Ethenyloctahydro-5-hydroxy-7-[[2-(hydroxymethyl)-1-oxo-2-propenyl]oxy]-a,4-bis(methylene)-3-oxo-1H-2-Benzopyran-6-acetic Acid Methyl Ester, , (4AR,5R,6S,7S,8as)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-octahydro-1H-2-benzopyran-7-yl 2-(hydroxymethyl)prop-2-enoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | COC=O)C=C)[C@@H][C@@H]OC=O)C=C)CO)))))C[C@][C@@H][C@H]6O))C=C)C=O)OC6)))))C=C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OCC2CCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OCC2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FZALQGCQQJLGKE-BBNZOYGDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.45 |
| Logs | -2.491 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.854 |
| Synonyms | vernodalol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, C=CC, CO |
| Compound Name | Vernodalol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.482004800000001 |
| Inchi | InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1 |
| Smiles | COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Baccharoides Anthelmintica (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Vernonia Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all