Dataset
![molecular Image]()
Xanthohumol
Chemical Info
| InChI | InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ |
|---|---|
| SMILES | CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C |
| InChI Key | ORXQGKIUCDPEAJ-YRNVUSSQSA-N |
| Molecular Formula | C21H22O5 |
| Exact Mass | 354.147 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003122 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T12:40:02.132504 |
| MetadataModified | 2025-02-09T08:50:15.498729 |
| MetadataPublished | 2017-12-01 |
| Related Molecule |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL253896 | ChEMBL |
| 85197640 | PubChem: Drugs of the Future |
| C16417 | KEGG Ligand |
| XANTHOHUMOL | clinicaltrials |
| LSM-43235 | LINCS |
| MCULE-7307777782 | Mcule |
| 50384998 | BindingDB |
| J17.881K | Nikkaji |
| J1.438.271B | Nikkaji |
| FARQOF | CCDC |
| LMPK12120294 | LipidMaps |
| DB15359 | DrugBank |
| 639665 | PubChem |
| 66331 | ChEBI |
| PD018575 | ProbesDrugs |
| T4467YT1NT | FDA SRS |
| SCHEMBL143683 | SureChEMBL |
| 6754-58-1 | ACToR |
| 14876423 | PubChem: Thomson Pharma |
| 26757710 | eMolecules |
| 10020354 | NMRShiftDB |
| MTBLC66331 | Metabolights |
| DTXSID00893171 | EPA CompTox Dashboard |
| HMDB0037479 | Human Metabolome Database |
| 14743 | Brenda |
| CB5128899 | ChemicalBook |
| ZINC000005158937 | ZINC |
| The data in this table is sourced from UniChem at EBI. | |