Eremophilane
PubChem CID: 9548704
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| Compound Synonyms | eremophilane, 7beta-Eremophilane, 6QV7472BN9, 3242-05-5, 7.BETA.-EREMOPHILANE, UNII-6QV7472BN9, CHEBI:36521, (1S,4aR,7R,8aR)-7-isopropyl-1,8a-dimethyldecahydronaphthalene, (1S,4aR,7R,8aR)-Decahydro-1,8a-dimethyl-7-(1-methylethyl)naphthalene, Naphthalene, decahydro-1,8a-dimethyl-7-(1-methylethyl)-, (1S,4aR,7R,8aR)-, (1S,4aR,7R,8aR)-1,8a-dimethyl-7-(propan-2-yl)decahydronaphthalene, (1S,4aR,7R,8aR)-1,8a-dimethyl-7-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene, Naphthalene, decahydro-1,8a-dimethyl-7-(1-methylethyl)-, (1S-(1alpha,4aalpha,7alpha,8aalpha))-, NAPHTHALENE, DECAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHYL)-, (1S-(1.ALPHA.,4A.ALPHA.,7.ALPHA.,8A.ALPHA.))-, Q27116868 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CC[C@@H][C@@]C6)C)[C@@H]C)CCC6)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aR,7R,8aR)-1,8a-dimethyl-7-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | AJWBFJHTFGRNDG-GBJTYRQASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | eremophilane |
| Esol Class | Moderately soluble |
| Compound Name | Eremophilane |
| Exact Mass | 208.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.219 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 208.38 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1 |
| Smiles | C[C@H]1CCC[C@H]2[C@@]1(C[C@@H](CC2)C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22474964 - 2. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18044832