Ceroptene
PubChem CID: 42607662
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| Compound Synonyms | Ceroptene, CHEBI:185689, LMPK12120416, (2Z)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(C)C1CCCC1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COC=CC=O)/C=CC=Ccccccc6))))))))/O))/C=O)C6C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC(O)C1CCCC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-methoxy-6,6-dimethylcyclohex-4-ene-1,3-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O4 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(=O)C1=CC=Cc1ccccc1 |
| Inchi Key | JSBRVQBSSZUGDW-ZDHWLGKOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | steroptene |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(O)=C1C(=O)C=C(OC)CC1=O |
| Compound Name | Ceroptene |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H18O4/c1-18(2)15(22-3)11-14(20)16(17(18)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,19H,1-3H3/b10-9+,16-13- |
| Smiles | CC1(C(=CC(=O)/C(=C(\C=C\C2=CC=CC=C2)/O)/C1=O)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:ISBN:9788171360536