7-Hydroxy-3-(4-hydroxybenzylidene)chroman-4-one
PubChem CID: 44443280
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7-Hydroxy-3-(4-hydroxybenzylidene)chroman-4-one, 110064-50-1, 3'-Deoxysappanone A, 3'-Deoxy-Sappanone A, CHEMBL250414, (3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one, (E)-7-Hydroxy-3-(4-hydroxybenzylidene)chroman-4-one, BDBM50620212, AKOS022184857, FS-10129, HY-44135, CS-0103349, F92837, (3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylene]chroman-4-one, 1000816-99-8 |
|---|---|
| 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 | CC1C(CC2CCCCC2)CCC2CCCCC21 |
| Np Classifier Class | Flavanones |
| Deep Smiles | Occcccc6))/C=CCOccC6=O))cccc6)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)COC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12931, P35968, P10721, P00533, P11362, P21802, P08581 |
| Iupac Name | (3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O4 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)COc2ccccc21 |
| Inchi Key | CWFKSHWAQPOKQP-YRNVUSSQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 7-hydroxy-3-(4'-hydroxybenzylidene)-chroman-4-one, 7-hydroxy-3-(4’-hydroxybenzylidene)-chroman-4-one |
| Esol Class | Soluble |
| Functional Groups | c/C=C(C)C(c)=O, cO, cOC |
| Compound Name | 7-Hydroxy-3-(4-hydroxybenzylidene)chroman-4-one |
| Exact Mass | 268.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.26 |
| 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/C16H12O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-8,17-18H,9H2/b11-7+ |
| Smiles | C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(O1)C=C(C=C3)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 Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all