(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,5-tetramethyl-6-methylidene-2,3,4,7,8,8a-hexahydronaphthalen-2-ol
PubChem CID: 42608308
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| Compound Synonyms | 8(26),14(27)-onoceradiene-3beta,21alpha-diol, LMPR0106230004 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21 |
| Np Classifier Class | Onocerane triterpenoids |
| Deep Smiles | C=CCC[C@@H][C@][C@H]6CC[C@@]C)C=C)CC[C@@H][C@]6C)CCCC6C)C))O)))))))))))))C)CC[C@@H]C6C)C))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,5-tetramethyl-6-methylidene-2,3,4,7,8,8a-hexahydronaphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1CCC1C(=C)CCC2CCCCC21 |
| Inchi Key | LZCBSDCEOLCIOF-MLMKHFPESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | onocerin |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,5-tetramethyl-6-methylidene-2,3,4,7,8,8a-hexahydronaphthalen-2-ol |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H52O2/c1-20-10-12-23-27(3,4)25(32)15-17-29(23,7)22(20)14-18-30(8)21(2)11-13-24-28(5,6)26(33)16-19-31(24,30)9/h22-26,32-33H,1-2,10-19H2,3-9H3/t22-,23-,24-,25-,26?,29+,30-,31-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@]3(C(=C)CC[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9788190648912 - 2. Outgoing r'ship
FOUND_INto/from Lycopodium Obscurum (Plant) Rel Props:Reference:ISBN:9788172362461