Ostopanic Acid
PubChem CID: 6440816
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| Compound Synonyms | Ostopanic acid, 110187-19-4, (8E,10E)-7,12-dioxooctadeca-8,10-dienoic acid, 7,12-Dioxo-octadeca-8,10-dien-1-oic acid, 8,10-Octadecadienoic acid, 7,12-dioxo-, (E,E)-, CHEMBL478594 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Other Octadecanoids |
| Deep Smiles | CCCCCCC=O)/C=C/C=C/C=O)CCCCCC=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8E,10E)-7,12-dioxooctadeca-8,10-dienoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTLVYAWQAPUBFY-UTLPMFLDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.196 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.063 |
| Synonyms | ostopanic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C=C/C=C/C(C)=O, CC(=O)O |
| Compound Name | Ostopanic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1276916 |
| Inchi | InChI=1S/C18H28O4/c1-2-3-4-6-11-16(19)13-9-10-14-17(20)12-7-5-8-15-18(21)22/h9-10,13-14H,2-8,11-12,15H2,1H3,(H,21,22)/b13-9+,14-10+ |
| Smiles | CCCCCCC(=O)/C=C/C=C/C(=O)CCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Ostodes Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all