(6S)-6-methyl-5-(3-oxobutyl)-2-propan-2-ylidenecyclohept-4-en-1-one
PubChem CID: 21769417
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| Compound Synonyms | SCHEMBL22804984 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)CCC=CCC=CC)C))C=O)C[C@@H]7C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-6-methyl-5-(3-oxobutyl)-2-propan-2-ylidenecyclohept-4-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC=CCCC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWUVBGKPYDWLJC-NSHDSACASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.145 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.718 |
| Synonyms | curcumadione |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CC(C)=O, CC=C(C)C |
| Compound Name | (6S)-6-methyl-5-(3-oxobutyl)-2-propan-2-ylidenecyclohept-4-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5691018 |
| Inchi | InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h7,11H,5-6,8-9H2,1-4H3/t11-/m0/s1 |
| Smiles | C[C@H]1CC(=O)C(=C(C)C)CC=C1CCC(=O)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 Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all