(1aR,3R,3aS,7R,7aR,7bS)-1a-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-ol
PubChem CID: 101967146
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CCC1CC12 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC[C@H]CCC=C)[C@@H][C@@H]6[C@@H]O[C@@]3C[C@H]7O)))C))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2C1CCC1OC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1aR,3R,3aS,7R,7aR,7bS)-1a-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2C1CCC1OC12 |
| Inchi Key | AHJPSRZCTZKFJR-JSLGZRHDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isokhusinol oxide, isokhusinoloxide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, C[C@@]1(C)O[C@H]1C |
| Compound Name | (1aR,3R,3aS,7R,7aR,7bS)-1a-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-ol |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-8(2)10-6-5-9(3)12-11(16)7-15(4)14(17-15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11-,12+,13-,14+,15-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC(=C)[C@@H]2[C@@H]1[C@H]3[C@](O3)(C[C@H]2O)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:ISBN:9788171360536; ISBN:9788172362140; ISBN:9788185042114