Nimbionone
PubChem CID: 189706
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nimbionone, 119889-29-1, 12-hydroxy-13-methoxypodocarpa-8(14),9(11),12-triene-3,7-dione, (4aS,10aR)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione, DTXSID50923134 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| 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 | COcccC=O)C[C@@H][C@]c6cc%10O))))C)CCC=O)C6C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(O)C1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aR)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2c3ccccc3C(=O)CC2C1 |
| Inchi Key | GIRUCUXRCNBFOL-MAUKXSAKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nimbionone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cC(C)=O, cO, cOC |
| Compound Name | Nimbionone |
| Exact Mass | 302.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| 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/C18H22O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15,20H,5-6,9H2,1-4H3/t15-,18+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC(=O)C3=CC(=C(C=C23)O)OC)(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