Dataset
Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone)
Chemical Info
InChI | InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 |
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SMILES | C(OC1=C(C(=C(C(=C1[H])[H])C2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])[H])[H])[H])([H])([H])[H] |
InChI Key | WUADCCWRTIWANL-UHFFFAOYSA-N |
Molecular Formula | C16H12O5 |
Exact Mass | 284.068 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003040 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:35:49.772116 |
MetadataModified | 2024-01-11T12:35:49.942495 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
IHAHIL | CCDC |
J11.761G | Nikkaji |
MCULE-6764919720 | Mcule |
5280373 | PubChem |
60022417 | NMRShiftDB |
PD001613 | ProbesDrugs |
U13J6U390T | FDA SRS |
14799798 | PubChem: Thomson Pharma |
SCHEMBL61258 | SureChEMBL |
Biochanin-A(4-Methylgenistein) | Selleck |
491-80-5 | ACToR |
HY-14595 | MedChemExpress |
1435 | Brenda |
LMPK12050229 | LipidMaps |
9461 | BindingDB |
ZINC000018847037 | ZINC |
DTXSID1022394 | EPA CompTox Dashboard |
105595 | Brenda |
MTBLC17574 | Metabolights |
DB15334 | DrugBank |
CB8474490 | ChemicalBook |
HMDB0002338 | Human Metabolome Database |
481798 | eMolecules |
C00814 | KEGG Ligand |
49684192 | PubChem: Drugs of the Future |
CHEMBL131921 | ChEMBL |
QSO | PDBe |
17574 | ChEBI |
2829 | Guide to Pharmacology |
The data in this table is sourced from UniChem at EBI. |