Ent-7alpha-hydroxykaur-16-en-19-oic acid
PubChem CID: 443467
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| Compound Synonyms | ent-7alpha-Hydroxykaur-16-en-19-oic acid, 21435-01-8, ent-7alpha-hydroxykaurenoic acid, CHEBI:15419, DTXSID20332097, (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid, (-)-Kaur-16-en-7beta-ol-19-oic acid, (5beta,7beta,8alpha,9beta,10alpha,13alpha)-7-hydroxykaur-16-en-18-oic acid, (4R,4aS,6S,6aR,9R,11aS,11bS)-6-hydroxy-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid, (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylic acid, ent-7a-Hydroxykaurenoate, ent-7alpha-Hydroxykaurenoate, ent-7a-Hydroxykaurenoic acid, DTXCID20283191, ent-7a-Hydroxykaur-16-en-19-Oate, (-)-Kaur-16-en-7b-ol-19-Oate, (-)-Kaur-16-en-7beta-ol-19-Oate, (-)-Kaur-16-en-7b-ol-19-Oic acid, (-)-Kaur-16-en-7I2-ol-19-Oate, ent-7a-Hydroxykaur-16-en-19-Oic acid, (-)-Kaur-16-en-7I2-ol-19-Oic acid, Q27089432, (5b,7b,8a,9b,10a,13a)-7-Hydroxykaur-16-en-18-Oate, (5b,7b,8a,9b,10a,13a)-7-Hydroxykaur-16-en-18-Oic acid, (5beta,7beta,8alpha,9beta,10alpha,13alpha)-7-Hydroxykaur-16-en-18-Oate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H]C[C@@H]%10O)))[C@@]C)CCC6)))C=O)O))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCCCC4C2CCC1C3 |
| Inchi Key | KMLXVEXJZSTMBV-YDIYEOSVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | didymooblongin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO |
| Compound Name | Ent-7alpha-hydroxykaur-16-en-19-oic acid |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Didymocarpus Oblongus (Plant) Rel Props:Reference:ISBN:9788185042114