Nimbiol
PubChem CID: 11119228
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| Compound Synonyms | Nimbiol, Nimbial, (+/-)-Nimbiol, Nimbiol, (+/-)-, Nimbiol [MI], (+)-Nimbiol, Nimbiol (+/-)-form [MI], Nimbiol, (+)-, 561-95-5, UNII-R98DK0A54O, R98DK0A54O, (4Ars,10ars)-2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a,7-tetramethyl-9(1H)-phenanthrenone, 946NA6450V, 56760-98-6, 9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a,7-tetramethyl-, (4aR,10aR)-rel-, (4aS,10aS)-2,3,4,4a,10,10a-Hexahydro-6-hydroxy-1,1,4a,7-tetramethyl-9(1H)-phenanthrenone, (4aS,10aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one, 9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a,7-tetramethyl-, (4aS,10aS)-, UNII-946NA6450V, SCHEMBL5013007, CHEMBL3261317, DTXSID20878349, HY-163450, CS-1046895 |
|---|---|
| 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 | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | O=CC[C@H]CC)C)CCC[C@@]6cc%10ccC)cc6)O))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS,10aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVAVQANUJQBBFF-FUHWJXTLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6111111111111112 |
| Logs | -5.023 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.892 |
| Synonyms | nimbiol |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | Nimbiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 272.4 |
| 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 |
| Esol | -4.8126056 |
| Inchi | InChI=1S/C18H24O2/c1-11-8-12-13(9-14(11)19)18(4)7-5-6-17(2,3)16(18)10-15(12)20/h8-9,16,19H,5-7,10H2,1-4H3/t16-,18+/m0/s1 |
| Smiles | CC1=CC2=C(C=C1O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C |
| Nring | 3.0 |
| 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; ISBN:9788171360536; ISBN:9788172360818; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Crossopetalum Gaumeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all