Gancaonin B
PubChem CID: 5317479
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| Compound Synonyms | Gancaonin B, 124596-86-7, DTXSID60154437, 5,7,3'-Trihydroxy-4'-methoxy-6-prenylisoflavone, 5,7-Dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one, 5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, 3L57FWA9B5, SCHEMBL1170939, DTXCID4076928, CHEBI:175730, LMPK12050262, 3',5,7-Trihydroxy-4'-methoxy-6-prenylisoflavone, 3-(4-Methoxy-3-oxidanyl-phenyl)-6-(3-methylbut-2-enyl)-5,7-(bix(oxidanyl)chromen--4one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)-6-(3-methylbut-2-enyl)chromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-, 5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Description | Isolated from Glycyrrhiza uralensis (Chinese licorice). Gancaonin B is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 4.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQEPOQVRUDADPH-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 3',5,7-Trihydroxy-4'-methoxy-6-prenylisoflavone, 5,7,3'-Trihydroxy-4'-methoxy-6-prenylisoflavone, Gancaonin B |
| Compound Name | Gancaonin B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.673605518518519 |
| Inchi | InChI=1S/C21H20O6/c1-11(2)4-6-13-15(22)9-18-19(20(13)24)21(25)14(10-27-18)12-5-7-17(26-3)16(23)8-12/h4-5,7-10,22-24H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)OC)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 6-prenylated isoflavanones |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all