Auricularic acid
PubChem CID: 365764
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| Compound Synonyms | Auricularic acid, NSC633795, Cleistanth-13,15-dien-19-oic acid, 13-Methylene-14-vinylpodocarpan-15-oic acid, ACon1_001792, NSC-633795, NCGC00180136-01, BRD-A51250156-001-01-6, 1,4a-dimethyl-7-methylene-8-vinyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3CCCCC32)C1 |
| Np Classifier Class | Cleistanthane diterpenoids |
| Deep Smiles | C=CCC=C)CCCC6CCCC6C)CCCC6C)C=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1CCC2C(CCC3CCCCC32)C1 |
| Classyfire Subclass | Steroid acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-ethenyl-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(CCC3CCCCC32)C1 |
| Inchi Key | XFHAKDIYTJGGSQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | auricularic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, CC(=O)O |
| Compound Name | Auricularic acid |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O2/c1-5-14-13(2)7-9-16-15(14)8-10-17-19(16,3)11-6-12-20(17,4)18(21)22/h5,14-17H,1-2,6-12H2,3-4H3,(H,21,22) |
| Smiles | CC12CCCC(C1CCC3C2CCC(=C)C3C=C)(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 Pogostemon Auricularius (Plant) Rel Props:Reference:ISBN:9788185042138