12-Methyl-7-oxopodocarpa-8,11,13-triene-13-carboxylic acid
PubChem CID: 189728
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| Compound Synonyms | 120092-51-5, Margolone, 12-methyl-7-oxopodocarpa-8,11,13-triene-13-carboxylic acid, DTXSID60923221, 2-Phenanthrenecarboxylic acid, 4b,5,6,7,8,8a,9,10-octahydro-3,4b,8,8- tetramethyl-10-oxo-, (4bS-trans)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | O=CC[C@H]CC)C)CCC[C@@]6cc%10ccC=O)O))cc6)C))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aS)-3,4b,8,8-tetramethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H24O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2c2ccccc21 |
| Inchi Key | GIJYIDPOODRNAM-QFBILLFUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | margolone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)O, cC(C)=O |
| Compound Name | 12-Methyl-7-oxopodocarpa-8,11,13-triene-13-carboxylic acid |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| 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 |
| Inchi | InChI=1S/C19H24O3/c1-11-8-14-13(9-12(11)17(21)22)15(20)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16H,5-7,10H2,1-4H3,(H,21,22)/t16-,19+/m0/s1 |
| Smiles | CC1=CC2=C(C=C1C(=O)O)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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