CID 91885218
PubChem CID: 91885218
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| Compound Synonyms | 9-Oxo-10,11-dehydroageraphorone, 79491-71-7, (4aR,8R,8aS)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione, Euptox A, (4S,4aR,8aS)-1,3,4,4a,5,8a-Hexahydro-4,7-dimethyl-1-(1-methylethylidene)-2,6-naphthalenedione, 9-Oxo-10,11-dehydroageraphorone, AKOS032948724, FS-9041, DA-50046 |
|---|---|
| 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 | CC1CCC2C(CCC(C)C2C)C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC=O)C=CC)C))[C@@H][C@H]6CC=O)C=C6)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)CCC2CC(O)CCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,8R,8aS)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)CCC2CC(=O)C=CC12 |
| Inchi Key | RDQAKTSDUZUBQC-USWWRNFRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 9-oxo-10,11-dehydro-ageraphorone, 9-oxo-10,11-dehydroageraphorone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CC(=O)C(C)=CC |
| Compound Name | CID 91885218 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| 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/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C(=C(C)C)[C@@H]2[C@H]1CC(=O)C(=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:ISBN:9788185042138