Anisomelic acid
PubChem CID: 5358705
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| Compound Synonyms | ANISOMELIC ACID, (6E,10Z,14Z)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid, 59632-76-7, DTXSID20418461, (6E,10Z,14Z)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca(b)furan-10-carboxylic acid, SCHEMBL15576177, DTXCID80369309, (3aR,6E,10Z,14E,15aS)-2,3,3a,4,5,8,9,12,13,15a-Decahydro-6,14-dimethyl-3-methylene-2-oxocyclotetradeca[b]furan-10-carboxylic acid, NSC272354, NSC-272354 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCCCCCCCCC2C1C |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | C/C=CCC/C=C/CC/C=CCCCC%14))C=C)C=O)O5))))))/C)))))/C=O)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCCCCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E,10Z,14Z)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CCCC=CCCC=CCCC12 |
| Inchi Key | SORYERHBQFTRIK-XMLQBHOOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | anisomelic acid, anisomelic-acid |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(/C)C(=O)O, C/C=C(C)C, C=C1CCOC1=O |
| Compound Name | Anisomelic acid |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12-,16-9- |
| Smiles | C/C/1=C\CC/C(=C/CC/C(=C\C2C(CC1)C(=C)C(=O)O2)/C)/C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Anisomeles Malabarica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279