ent-3beta-Hydroxykaur-16-en-19-oic acid
PubChem CID: 124605001
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| Compound Synonyms | ent-3beta-Hydroxykaur-16-en-19-oic acid, 66556-91-0, (1S,4S,5S,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid, ent-3, A-Hydroxykaur-16-en-19-oic acid, CS-0024274 |
|---|---|
| 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]CC%10))[C@]C)C=O)O))[C@@H]CC6))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 | (1S,4S,5S,6R,9S,10R,13R)-6-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 | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCCCC4C2CCC1C3 |
| Inchi Key | KCJVDDSMQGJVAF-AZFOIECZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ent-3beta-hydroxykaur-16-en-19-oic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO |
| Compound Name | ent-3beta-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/c1-12-10-20-9-6-14-18(2,15(20)5-4-13(12)11-20)8-7-16(21)19(14,3)17(22)23/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)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 Stachys Byzantina (Plant) Rel Props:Reference:ISBN:9788185042114