8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid
PubChem CID: 245310
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| Compound Synonyms | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid, NSC57194, CHEBI:230000, NSC-57194, 8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid, 8a-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CCC=CCO)CCCCC6CC%10=O))))C)CCCC6C)C=O)O)))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Pinus sylvestris (Scotch pine) |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCC3CCCCC3C2C1 |
| Inchi Key | BDGVLOCEQIJJDJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 8a-8-Hydroxy-12-oxo-13-abieten-18-Oate, 8a-8-Hydroxy-12-oxo-13-abieten-18-Oic acid, 8alpha-8-Hydroxy-12-oxo-13-abieten-18-Oate, 8Α-8-hydroxy-12-oxo-13-abieten-18-Oate, 8Α-8-hydroxy-12-oxo-13-abieten-18-Oic acid, 8a-Hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate, 8alpha-8-hydroxy-12-oxo-13-abieten-18-oic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC=C(C)C(C)=O, CO |
| Compound Name | 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid |
| Kingdom | Organic compounds |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23) |
| Smiles | CC(C)C1=CC2(CCC3C(C2CC1=O)(CCCC3(C)C(=O)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729