EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:231954 - vitekwangin B

ChEBI IDCHEBI:231954
ChEBI Namevitekwangin B
Stars
DefinitionA member of the class of dihydronaphthalenes that is 3,4-dihydronaphthalene-2-carbaldehyde substituted by hydroxymethyl, 3,4-dimethoxyphenyl, methoxy, and hydroxy groups at positions 3R, 4S, 5, and 6, respectively. It is a natural product isolated from Vitex trifolia that exhibits anti-cancer properties.
Last Modified12 September 2024
SubmitterAdnan
DownloadsMolfile
FormulaC21H22O6
Net Charge0
Average Mass370.401
Monoisotopic Mass370.14164
SMILES[H]C(=O)C1=Cc2ccc(O)c(OC)c2[C@]([H])(c2ccc(OC)c(OC)c2)[C@H]1CO
InChIInChI=1S/C21H22O6/c1-25-17-7-5-13(9-18(17)26-2)19-15(11-23)14(10-22)8-12-4-6-16(24)21(27-3)20(12)19/h4-10,15,19,23-24H,11H2,1-3H3/t15-,19+/m0/s1
InChIKeyPKQMYUZVEPUWBD-HNAYVOBHSA-N
Species of MetaboliteComponentSourceComments
Vitex trifolia (ncbitaxon:204215) fruit (BTO:0000486) PubMed (38659592)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
vitekwangin B (CHEBI:231954) has role antineoplastic agent (CHEBI:35610)
vitekwangin B (CHEBI:231954) has role plant metabolite (CHEBI:76924)
vitekwangin B (CHEBI:231954) is a aldehyde (CHEBI:17478)
vitekwangin B (CHEBI:231954) is a dihydronaphthalenes (CHEBI:90740)
vitekwangin B (CHEBI:231954) is a dimethoxybenzene (CHEBI:51681)
vitekwangin B (CHEBI:231954) is a primary alcohol (CHEBI:15734)
IUPAC Name 
(3R,4S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3-(hydroxymethyl)-5-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
Synonym  Source
VWBChEBI
Citations