Nimolinin
PubChem CID: 180429
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| Compound Synonyms | Nimolinin, 126590-02-1, DTXSID40155240, 9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6,10a-dihydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aR-trans)-, (4aR,10aR)-6,10a-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10-tetrahydrophenanthren-9-one, DTXCID9077731 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | O=CC[C@@]O)CC)C)CCC[C@@]6cc%10ccCC)C))cc6)O))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCCCC12 |
| 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 | (4aR,10aR)-6,10a-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10-tetrahydrophenanthren-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2c2ccccc21 |
| Inchi Key | WOSMVRQDGSGWRR-WOJBJXKFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nimolinin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO |
| Compound Name | Nimolinin |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| 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/C20H28O3/c1-12(2)13-9-14-15(10-16(13)21)19(5)8-6-7-18(3,4)20(19,23)11-17(14)22/h9-10,12,21,23H,6-8,11H2,1-5H3/t19-,20-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@]3([C@@]2(CCCC3(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 Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776