Margolonone
PubChem CID: 189726
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| Compound Synonyms | 120092-49-1, Margolonone, 12-methyl-3,7-dioxopodocarpa-8,11,13-triene-13-carboxylic acid, DTXSID90923219, 2-Phenanthrenecarboxylic acid, 4b,5,6,7,8,8a,9,10-octahydro-3,4b,8,8- tetramethyl-7,10-dioxo-, (4bS-trans)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC(C)C1CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | O=CCC[C@][C@H]C6C)C))CC=O)cc6ccC)cc6)C=O)O))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(O)C1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aR)-3,4b,8,8-tetramethyl-7,10-dioxo-5,6,8a,9-tetrahydrophenanthrene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2c3ccccc3C(=O)CC2C1 |
| Inchi Key | NWRPENOOCXAGDV-HNAYVOBHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | margolonone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cC(=O)O, cC(C)=O |
| Compound Name | Margolonone |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| 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/C19H22O4/c1-10-7-13-12(8-11(10)17(22)23)14(20)9-15-18(2,3)16(21)5-6-19(13,15)4/h7-8,15H,5-6,9H2,1-4H3,(H,22,23)/t15-,19+/m0/s1 |
| Smiles | CC1=CC2=C(C=C1C(=O)O)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(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
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776