Aurentiacin
PubChem CID: 11472044
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| Compound Synonyms | Aurentiacin, 58969-62-3, MFCD12546727, 1-(2-Hydroxy-4,6-dimethoxy-3-methyl-phenyl)-3-phenyl-propenone, (E)-1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylprop-2-en-1-one, (E)-1-(2-hydroxy-4,6-dimethoxy-3-methyl-phenyl)-3-phenyl-prop-2-en-1-one, (2E)-1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylprop-2-en-1-one, CHEBI:229795, LMPK12120224, AKOS017343784 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccOC))ccc6C=O)/C=C/cccccc6))))))))))O))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | KHJPPYCLBALJRR-MDZDMXLPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2'-hydroxy-4',6'-dimethoxy-3'-methylchalcone, aurentiacin |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Aurentiacin |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H18O4/c1-12-15(21-2)11-16(22-3)17(18(12)20)14(19)10-9-13-7-5-4-6-8-13/h4-11,20H,1-3H3/b10-9+ |
| Smiles | CC1=C(C(=C(C=C1OC)OC)C(=O)/C=C/C2=CC=CC=C2)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Didymocarpus Aurantiacus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084