Aurentiacin A
PubChem CID: 10379136
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Aurentiacin A, SCHEMBL15598378, LMPK12120221, (E)-1-(4,6-dihydroxy-2-methoxy-3-methyl-phenyl)-3-phenyl-prop-2-en-1-one, (E)-1-(4,6-dihydroxy-2-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one, 1-(2,4-dihydroxy-6-methoxy-5-methylphenyl)-3-phenylprop-2-en-1-one, 60433-78-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COccC=O)/C=C/cccccc6)))))))))cO)ccc6C))O |
| Heavy Atom Count | 21.0 |
| 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 | 373.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(4,6-dihydroxy-2-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | PVTAUQXAGOXGNJ-CMDGGOBGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | aurentiacin a |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Aurentiacin A |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| 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/C17H16O4/c1-11-14(19)10-15(20)16(17(11)21-2)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+ |
| Smiles | CC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=CC=C2)OC |
| 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