Cyperenol
PubChem CID: 12308848
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| Compound Synonyms | Cyperenol, 16981-80-9, [(1R,7R,10R)-10,11,11-trimethyl-4-tricyclo[5.3.1.01,5]undec-4-enyl]methanol, (3aR)-2,3,3a,4,5,6,7,8-Octahydro-4alpha,9,9-trimethyl-3a,7beta-methanoazulene-1-methanol, ((1R,7R,10R)-10,11,11-trimethyl-4-tricyclo(5.3.1.01,5)undec-4-enyl)methanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | OCC=CC[C@@H]C[C@@]5CC8))[C@H]C)CC6))))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,7R,10R)-10,11,11-trimethyl-4-tricyclo[5.3.1.01,5]undec-4-enyl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=C2CC3CCCC2(CC1)C3 |
| Inchi Key | LMCIYJPGIPULLI-HCKVZZMMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cyperenol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Cyperenol |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-4-5-12-8-13-11(9-16)6-7-15(10,13)14(12,2)3/h10,12,16H,4-9H2,1-3H3/t10-,12-,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2CC3=C(CC[C@]13C2(C)C)CO |
| 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 Cyperus Scariosus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362140; ISBN:9788185042053