Gancaonin A
PubChem CID: 5317478
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| Compound Synonyms | Gancaonin A, 27762-99-8, 5,7-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one, CHEMBL4453259, 5,7-Dihydroxy-4'-methoxy-6-prenylisoflavone, UR6DL4Q3CY, SCHEMBL572123, CHEBI:175515, DTXSID001318197, BDBM50535080, LMPK12050225, 3-(4-Methoxyphenyl)-6-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)chromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-, 5,7-Dihydroxy-3-(4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from Glycyrrhiza uralensis (Chinese licorice). Gancaonin A is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8BW75 |
| Iupac Name | 5,7-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 4.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Molecular Formula | C21H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQNSUDIGIIGIOL-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.277 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.006 |
| Synonyms | 5,7-Dihydroxy-4'-methoxy-6-prenylisoflavone, Gancaonin A |
| Substituent Name | 6-prenylated isoflavanone, 4p-o-methylisoflavone, Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | Gancaonin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.8180778153846155 |
| Inchi | InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 6-prenylated isoflavanones |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (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 Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all