Pisiferic acid
PubChem CID: 162209
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pisiferic acid, 67494-15-9, 12-hydroxyabieta-8,11,13-trien-20-oic acid, (+)-pisiferic acid, (4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid, pisifericacid, (4aR,10aS)-6-Hydroxy-7-isopropyl-1,1-dimethyl-1,3,4,9,10,10a-hexahydrophenanthrene-4a(2H)-carboxylic acid, AC1L4QVO, AC1Q5QZ4, SCHEMBL1439596, CHEBI:70576, DTXSID10217844, HY-W354851, 4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-tetrahydro-6-hydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4ar-trans)-, DA-69460, CS-0466142, P1933, C09163, D92173, Q27138908, (4aR,10aS)-6-hydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid |
|---|---|
| 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@]CCCC[C@@H]6CCcc%10ccO)cc6)CC)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 | 470.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATHWSPHADLLZSS-PXNSSMCTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.65 |
| Logs | -3.901 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.372 |
| Synonyms | pisiferic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, cO |
| Compound Name | Pisiferic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.164228078260869 |
| Inchi | InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O |
| Nring | 3.0 |
| 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 Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20045961