Amorpha-4,7(11)-dien-8-one
PubChem CID: 91747340
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| Compound Synonyms | Amorpha-4,7(11)-dien-8-one, QUSMBBMIOONIAC-PNESKVBLSA-N |
|---|---|
| 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 | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))[C@H]C)CC=O)C6=CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)CCC2CCCCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4,7-dimethyl-1-propan-2-ylidene-3,4,4a,5,6,8a-hexahydronaphthalen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1C(=O)CCC2CCC=CC12 |
| Inchi Key | QUSMBBMIOONIAC-PNESKVBLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | amorpha-4,7(11)-dien-8-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CC=C(C)C |
| Compound Name | Amorpha-4,7(11)-dien-8-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| 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 |
| Inchi | InChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h7,11-13H,5-6,8H2,1-4H3/t11-,12?,13?/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C(=C(C)C)C2C1CCC(=C2)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 Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f