7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
PubChem CID: 176907
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | dihydrodaidzein, 17238-05-0, Dihydro Daidzein, 7-hydroxy-3-(4-hydroxyphenyl)chroman-4-one, (+/-)-Dihydrodaidzein, Dihydrodaidzein (keto), 7,4'-Dihydroxyisoflavanone, 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one, 2,3-dihydro-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, Dihydrodazein, (R)-23-Dihydro-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 58865-02-4, (R)-7-Hydroxy-3-(4-hydroxyphenyl)chroman-4-one, Isoflavanone, 4',7-dihydroxy-, MFCD00210494, 4',7-dihydroxy-Isoflavanone, SCHEMBL131543, SCHEMBL16152440, CHEBI:75842, DTXSID70912308, EKB55975, HY-N1461, LMPK12050447, AKOS016006054, 7-Hydroxy-3-(4-hydroxyphenyl)-4-chromanone, CS-0016908, D4239, NS00116126, C90417, Q27145588, 112-251-4, 2,3-Dihydro-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 4',7-Dihydroxyisoflavanone, (+/-)-Dihydrodaidzein |
|---|---|
| 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 | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | Occcccc6))CCOccC6=O))cccc6)O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Isoflavonoids |
| Description | Dihydrodaidzein, also known as 7,4'-dihydroxyisoflavanone, is a member of the class of compounds known as isoflavanones. Isoflavanones are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Thus, dihydrodaidzein is considered to be a flavonoid lipid molecule. Dihydrodaidzein is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrodaidzein can be found primarily in blood and urine. Within the cell, dihydrodaidzein is primarily located in the membrane (predicted from logP). Moreover, dihydrodaidzein is found to be associated with ileostomy. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9 |
| Iupac Name | 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHYXBPPMXZIHKG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.781 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.168 |
| Synonyms | (+/-)-dihydrodaidzein, 2,3-Dihydro-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 7,4'-Dihydroxyisoflavanone, 4',7-Dihydroxy-isoflavanone, dihydrodaidzein |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.3169618210526313 |
| Inchi | InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2 |
| Smiles | C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavanones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15997103