Vernodalin
PubChem CID: 179375
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| Compound Synonyms | VERNODALIN, 21871-10-3, CHEBI:9959, [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate, 2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,5aR,9aR,9bR)-5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester, 2-Propenoic acid, 2-(hydroxymethyl)-, 5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester, (3aR-(3aalpha,4alpha,5aalpha,9aalpha,9bbeta))-, 2H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-, 2-methylenehydracrylate, (+)-, Hydracrylic acid, 2-methylene-, ester with 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-2H-furo(2,3-f)(2)benzopyran-2,8(3H)-dione, (+)-, CHEMBL251225, ((3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro(2,3-f)isochromen-4-yl) 2-(hydroxymethyl)prop-2-enoate, (1R,2R,6R,7S,9S)-9-Ethenyl-5,13-dimethylidene-4,12-dioxo-3,11-dioxatricyclo(7.4.0.0,)tridecan-7-yl 2-(hydroxymethyl)prop-2-enoic acid, (1R,2R,6R,7S,9S)-9-Ethenyl-5,13-dimethylidene-4,12-dioxo-3,11-dioxatricyclo[7.4.0.0,]tridecan-7-yl 2-(hydroxymethyl)prop-2-enoic acid, C09576, SCHEMBL23589779, DTXSID20944472, Q27108533, 5a-Ethenyl-3,9-dimethylidene-2,8-dioxodecahydro-2H-furo[2,3-f][2]benzopyran-4-yl 2-(hydroxymethyl)prop-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC3CCC(C)C(C)C32)C1C |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | OCC=C)C=O)O[C@H]C[C@]C=C))COC=O)C=C)[C@@H]6[C@@H][C@@H]%10C=C)C=O)O5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCC1COC(O)C(C)C12 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC1COC(=O)C(=C)C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSXNBLOPYIJLQV-WSVVRNJXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.787 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.784 |
| Synonyms | vernodalin |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C(=O)OC, C=C1CCOC1=O, C=CC, CO |
| Compound Name | Vernodalin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| 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 | -1.9395444000000004 |
| Inchi | InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1 |
| Smiles | C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO |
| Nring | 3.0 |
| 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 Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharoides Anthelmintica (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Bruguiera Sexangula (Plant) Rel Props:Source_db:npass_chem_all