Cyperolone
PubChem CID: 5316283
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| Compound Synonyms | Cyperolone, 13741-46-3, 1-[(3S,3aR,5R,7aS)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone, SCHEMBL19419895, CHEBI:80814, DTXSID90415700, C16946, Q27149856 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Iphionane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@@][C@@]C6)C=O)C))[C@@H]O)CC5))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(3S,3aR,5R,7aS)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1CCC2CCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YALFFHSIVPCNLF-QPSCCSFWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Synonyms | cyperolone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO |
| Compound Name | Cyperolone |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.409900999999999 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13+,14+,15+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(CC[C@@H]([C@]2(C1)C(=O)C)O)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 Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all