Gancaonin Q
PubChem CID: 480802
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| Compound Synonyms | Gancaonin Q, 134958-52-4, 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one, CHEMBL4061417, DTXSID10159154, 5,7-Dihydroxy-2-(4-hydroxy-3-((E)-3-methyl-but-2-enyl)-phenyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one, 5,7-Dihydroxy-2-[4-hydroxy-3-((E)-3-methyl-but-2-enyl)-phenyl]-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one, 5,7-Dihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, 5,7-Dihydroxy-2-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci, 5,7-dihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-6-(3-methylbut-2-enyl)chromen-4-one, DTXCID9081645, SCHEMBL24075640, CHEBI:175260, BDBM50253205, LMPK12110409 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Description | Isolated from Glycyrrhiza uralensis (Chinese licorice). Gancaonin Q is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P18031, Q16236 |
| Iupac Name | 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Target Id | NPT178 |
| Xlogp | 6.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGNIVAMNAWBYRO-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -2.828 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.34 |
| Synonyms | 5,7-Dihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, Gancaonin Q, 5,7-Dihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci |
| Substituent Name | 6-prenylated flavone, 3'-prenylated flavone, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | Gancaonin Q |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -6.034730266666668 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-13,26-27,29H,7,9H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 6-prenylated flavones |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all