9-Oxoageraphorone
PubChem CID: 73213927
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| Compound Synonyms | 9-Oxoageraphorone, 105181-06-4, (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione, DTXSID501019936, (1S,4R,4aS,8aR)-1,3,4,4a,5,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)-2,6-naphthalenedione, AKOS032962366, FS-10105, CS-0023344, 2,6-Naphthalenedione, 1,3,4,4a,5,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1S-(1,4,4a,8a)]- |
|---|---|
| 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 | CC1CCC2CC(C)CCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC=O)[C@H][C@@H][C@H]6CC=O)C=C6)C))))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC(O)CCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC(=O)CCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUTPLKRCZNTUMR-ZFVXVEAMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.584 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.864 |
| Synonyms | 9-oxo-ageraphorone, 9-oxoageraphorone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=CC, CC(C)=O |
| Compound Name | 9-Oxoageraphorone |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8460018 |
| Inchi | InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(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 Ageratina Adenophora (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all