Gancaonin D
PubChem CID: 5317481
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| Compound Synonyms | Gancaonin D, CHEBI:168847, DTXSID901110235, LMPK12050263, 124596-88-9, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one, 3',5,7-Trihydroxy-4'-methoxy-8-(4-hydroxyprenyl)isoflavone, 5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). Gancaonin D is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| 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)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCKSAYIMWMIZQJ-QDEBKDIKSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.731 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.575 |
| Synonyms | 3',5,7-Trihydroxy-4'-methoxy-8-(4-hydroxyprenyl)isoflavone, Gancaonin D |
| Compound Name | Gancaonin D |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.9036379428571433 |
| Inchi | InChI=1S/C21H20O7/c1-11(9-22)3-5-13-15(23)8-17(25)19-20(26)14(10-28-21(13)19)12-4-6-18(27-2)16(24)7-12/h3-4,6-8,10,22-25H,5,9H2,1-2H3/b11-3+ |
| Smiles | C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)O)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | 3'-hydroxy,4'-methoxyisoflavonoids |
- 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 - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all