5,7-Dihydroxyflavanone
PubChem CID: 238782
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| Compound Synonyms | 68745-38-0, 5,7-Dihydroxyflavanone, 5,7-dihydroxy-2-phenylchroman-4-one, (+/-)-pinocembrin, rac-Pinocembrin, Pinocembrin (racemic), 5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one, ( inverted exclamation markA)-Pinocembrin, NSC279005, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (s)-pinocembrin, (+/-)-5,7-Dihydroxyflavanone, NSC 43318, NSC43318, NSC661207, ()-Pinocembrin, MFCD00017482, PTP inhibitor, 4l, MLS000877016, CHEMBL70518, SCHEMBL291899, MEGxp0_000456, ACon1_000231, DTXSID80285959, BDBM243060, HMS2267H13, HMS3330B01, GIA66042, HY-N2540, AKOS015895182, DL-0108, FP66340, FS-7859, NSC-661207, SB17302, 5,7-Dihydroxy-2-phenyl-chroman-4-one, NCGC00180757-01, AC-35131, SMR000440642, ()-5,7-Dihydroxyflavanone, NSC 43318, DB-055185, CS-0022812, NS00097243, Q748200, BRD-A84450718-001-01-4, 5,7-Dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one #, 4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-phenyl-, (-)-, 4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)- |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Description | (s)-pinocembrin, also known as 5,7-dihydroxyflavanone or dihydrochrysin, is a member of the class of compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3 (s)-pinocembrin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-pinocembrin is a bitter tasting compound found in mexican oregano and tarragon, which makes (s)-pinocembrin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q194T2, Q96QE3, P08659, Q13526, P27695, n.a., Q15118 |
| Iupac Name | 5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URFCJEUYXNAHFI-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.768 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.896 |
| Synonyms | 2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one, 9CI, Pinocembrin, (S)-5,7-dihydroxyflavanone, 5,7-Dihydroxyflavanone, Dihydrochrysin, Galangin flavanone, Pinocembrin (6CI) |
| Compound Name | 5,7-Dihydroxyflavanone |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6445618210526316 |
| Inchi | InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 |
| Smiles | C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all