Isoshyobunone
PubChem CID: 5318673
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| Compound Synonyms | Isoshyobunone, (-)-Isoshyobunone, CHEBI:68150, (3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one, 21698-46-4, CHEMBL1814554, YMIHAYABXZORPU-SWLSCSKDSA-N, DTXSID001317632, Q27136640, p-Menthan-3-one, 2-isopropylidene-1-vinyl-, (1S,4S)-, (3S,6S)-6-Isopropyl-3-methyl-2-(propan-2-ylidene)-3-vinylcyclohexanone, Cyclohexanone, 3-ethenyl-3-methyl-6-(1-methylethyl)-2-(1-methylethylidene)-, (3S,6S)-, Cyclohexanone, 3-ethenyl-3-methyl-6-(1-methylethyl)-2-(1-methylethylidene)-, (3S-trans)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1C |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@H]C=O)C6=CC)C))))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMIHAYABXZORPU-SWLSCSKDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.533 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.03 |
| Synonyms | isoshyobunone |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(C)=C(C)C(C)=O |
| Compound Name | Isoshyobunone |
| Prediction Hob Swissadme | 0.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1423072 |
| Inchi | InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@](C(=C(C)C)C1=O)(C)C=C |
| Nring | 1.0 |
| 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 Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3525 - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1330 - 4. Outgoing r'ship
FOUND_INto/from Helicteres Isora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all