Combretastatin

Details

• Internal ID: db440ee1-feed-44a0-8866-674b44ea7c02
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol
• SMILES (Canonical): COC1=C(C=C(C=C1)CC(C2=CC(=C(C(=C2)OC)OC)OC)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C[C@H](C2=CC(=C(C(=C2)OC)OC)OC)O)O
• InChI: InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1
• InChI Key: LGZKGOGODCLQHG-CYBMUJFWSA-N
• Popularity: 236 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₆
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.14163842 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 2.60

Synonyms

• (-)-Combretastatin
• (R)-(-)-Combretastatin
• Combretastatin, (-)-
• 82855-09-2
• UNII-7O62J06F18
• 7O62J06F18
• NSC 348103
• NSC-348103
• 3-Hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)benzeneethanol
• CA 4DP;CA 4P;Combretastatin A4 disodium phosphate
• COMBRETASTATIN [MI]
• SCHEMBL19955
• CHEMBL246600
• Benzeneethanol, 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)-, (R)-
• DTXSID80897571
• Benzeneethanol, 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)-, (alphaR)-
• LGZKGOGODCLQHG-CYBMUJFWSA-N
• DB12596
• Q5150954
• 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol
• Benzeneethanol, 3-hydroxy-4-methoxy-.alpha.-(3,4,5-trimethoxyphenyl)-
• BENZENEETHANOL, 3-HYDROXY-4-METHOXY-.ALPHA.-(3,4,5-TRIMETHOXYPHENYL)-, (R)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	96.70%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.22%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.05%	98.95%
CHEMBL2535	P11166	Glucose transporter	91.86%	98.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.72%	92.68%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.81%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.76%	90.24%
CHEMBL4208	P20618	Proteasome component C5	90.31%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.70%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.53%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.12%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.92%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.44%	99.15%

Plants that contains it

• Combretum caffrum

Cross-Links

• PubChem: 9895264
• NPASS: NPC170844
• ChEMBL: CHEMBL246600
• LOTUS: LTS0014793
• wikiData: Q5150954