Gancaonin E
PubChem CID: 480770
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| Compound Synonyms | Gancaonin E, 124596-89-0, 2-[3,4-Dihydroxy-5-((E)-3-methyl-but-2-enyl)-phenyl]-5,7-dihydroxy-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one, (S)-3',4',5,7-Tetrahydroxy-5',8-diprenylflavanone, 2-(3,4-Dihydroxy-5-((E)-3-methyl-but-2-enyl)-phenyl)-5,7-dihydroxy-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, SCHEMBL1170822, Flavanone base + 4O, 2Prenyl, DTXSID10924869, CHEBI:175410, LMPK12140402, 2-[3,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Description | Isolated from Glycyrrhiza uralensis (Chinese licorice). Gancaonin E is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 5.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCBKENVWCDLQOA-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.955 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.672 |
| Synonyms | (S)-3',4',5,7-Tetrahydroxy-5',8-diprenylflavanone, (S)-Gancaonin E, Gancaonin E, Gancaonin e |
| Compound Name | Gancaonin E |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -6.139008212903226 |
| Inchi | InChI=1S/C25H28O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-11,22,26-27,29-30H,7-8,12H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 8-prenylated flavanones |
- 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