Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-
PubChem CID: 153845
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| Compound Synonyms | Curcumenone, 100347-96-4, (1S,6beta)-1beta-Methyl-4-(1-methylethylidene)-7beta-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one, Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-, SCHEMBL3300327, CHEMBL4643848, CHEBI:81130, DTXSID30905433, AKOS040760356, FS-7460, DA-62540, HY-115363, CS-0035133, C17492, F92720, Q27155088, (1S,6R,7R)-1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one, 1-METHYL-7-(3-OXOBUTYL)-4-(PROPAN-2-YLIDENE)BICYCLO[4.1.0]HEPTAN-3-ONE |
|---|---|
| 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 | CC1CC2CC2CC1C |
| Np Classifier Class | Carabrane sesquiterpenoids |
| Deep Smiles | CC=O)CC[C@@H][C@@H][C@@]3C)CC=O)C=CC)C))C6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CC2CC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P15121 |
| Iupac Name | (1S,6R,7R)-1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CC2CC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUZJLWLCLJEXEL-NFAWXSAZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.511 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.994 |
| Synonyms | curcumenone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CC(C)=O |
| Compound Name | Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)- |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6132018 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1 |
| Smiles | CC(=C1C[C@@H]2[C@H]([C@@]2(CC1=O)C)CCC(=O)C)C |
| Nring | 2.0 |
| 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 Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 9. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all