Combretastatin A1

Details

• Internal ID: 2ef4b48e-203c-4c72-9514-2b9cb4f2f5eb
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
• InChI: InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5-
• InChI Key: YUSYSJSHVJULID-WAYWQWQTSA-N
• Popularity: 50 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 3.40

Synonyms

• 109971-63-3
• Combretastatin A1
• NSC-600032
• OXi4500
• 2222ATS339
• NSC 600032
• 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
• DTXSID701028842
• 1,2-Benzenediol, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (Z)-
• 3-methoxy-6-((Z)-2-(3,4,5-trimethoxyphenyl)ethenyl)benzene-1,2-diol
• RefChem:127576
• DTXCID801514478
• 1,2-Benzenediol, 3-methoxy-6-((Z)-2-(3,4,5-trimethoxyphenyl)ethenyl)-
• (Z)-3-METHOXY-6-(3,4,5-TRIMETHOXYSTYRYL)BENZENE-1,2-DIOL
• CHEMBL36255
• 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]benzene-1,2-diol
• UNII-2222ATS339
• combretastatins A-1
• orb1693389
• SCHEMBL8736882
• SCHEMBL30153701
• COMBRETASTATIN A-1 [MI]
• COMBRETASTATIN A1 [WHO-DD]
• BDBM50090044
• MFCD00877177
• AKOS022180052
• DA-72317
• MS-24999
• HY-121993
• CS-0083815
• B8173373K297
• G12824
• (z)-2,3-dihydroxy-3',4,4',5'-tetramethoxystilbene
• (Z)-2'',3''-dihydroxy-3,4,4'',5-tetramethoxystilbene
• (Z)-3-(3,4,5-trimethoxystyryl)-6-methoxybenzene-1,2-diol
• 1,2-Benzenediol,3-methoxy-6-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-
• 3-Methoxy-6-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-benzene-1,2-diol
• 3-Methoxy-6-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-benzene-1,2-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.97%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.07%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.05%	86.33%
CHEMBL3194	P02766	Transthyretin	94.04%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.71%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.60%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	86.67%	90.20%
CHEMBL2487	P05067	Beta amyloid A4 protein	85.62%	96.74%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.43%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.99%	89.62%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.93%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	84.22%	94.73%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	82.93%	89.32%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.56%	94.45%

Plants that contains it

• Combretum caffrum
• Combretum kraussii

Cross-Links

• PubChem: 5458993
• NPASS: NPC82483
• ChEMBL: CHEMBL36255
• LOTUS: LTS0173689
• wikiData: Q104403363