15-Hydroxyabieta-7,13-dien-18-oic acid
PubChem CID: 643004
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| Compound Synonyms | 15-hydroxyabieta-7,13-dien-18-oic acid, 1-phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, (1R,4aR,4bR,10aR)-, InChI=1/C20H30O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h6,12,15-16,23H,5,7-11H2,1-4H3,(H,21,22)/t15-,16+,19+,20+/m0/s |
|---|---|
| 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 | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | OC=O)[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CCC=C6)CO)C)C))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C1=CC2=CCC3CCCCC3C2CC1 |
| Inchi Key | BYQLYGRDILHOFF-LNKGRISISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 15-hydroxyabietic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC=C(C)C=C(C)C, CO |
| Compound Name | 15-Hydroxyabieta-7,13-dien-18-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h6,12,15-16,23H,5,7-11H2,1-4H3,(H,21,22)/t15-,16+,19+,20+/m0/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CC=C3[C@@H]2CCC(=C3)C(C)(C)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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788172363130