cis-4,10-epoxy-Amorphane
PubChem CID: 91746686
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| Compound Synonyms | cis-4,10-epoxy-Amorphane, GRFWMFZRMJAPKB-UWMJVVDFSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC2C(C1)C3 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC[C@H]CCCCC6C[C@]O6)C)CC6))))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCC2C(C1)O3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,6R)-1,3-dimethyl-6-propan-2-yl-2-oxatricyclo[5.3.1.03,8]undecane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC2C(C1)O3 |
| Inchi Key | GRFWMFZRMJAPKB-HADJJHBGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cis-4,10-epoxy amorphane, cis-4,10-epoxy-amorphane |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | cis-4,10-epoxy-Amorphane |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-10(2)11-5-8-15(4)13-6-7-14(3,16-15)9-12(11)13/h10-13H,5-9H2,1-4H3/t11-,12?,13?,14+,15?/m1/s1 |
| Smiles | CC(C)[C@H]1CCC2(C3C1C[C@@](O2)(CC3)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 Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699388 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Difformis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1413956