[(1R,2S,3R,4R,5R,6R)-3-(2,3-dimethylbut-2-enoyloxy)-2,5,6-trihydroxy-4-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] 2,3-dimethylbut-2-enoate

Details

• Internal ID: a3e8a246-010a-4c19-9d71-b9420e614edd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1R,2S,3R,4R,5R,6R)-3-(2,3-dimethylbut-2-enoyloxy)-2,5,6-trihydroxy-4-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] 2,3-dimethylbut-2-enoate
• InChI: InChI=1S/C23H34O9/c1-9-12(6)21(27)31-19-16(25)15(24)18(30-22(28)13(7)10(2)3)17(26)20(19)32-23(29)14(8)11(4)5/h9,15-20,24-26H,1-8H3/b12-9-/t15-,16-,17+,18-,19-,20-/m1/s1
• InChI Key: CODOKZBNNDDEFR-GMUZSIPBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₉
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.22028266 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 2.90

Synonyms

There are no found synonyms.

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	94.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.05%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.20%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.87%	94.33%
CHEMBL2581	P07339	Cathepsin D	81.12%	98.95%

Plants that contains it

• Vernonia angustifolia

Cross-Links

• PubChem: 163025942
• LOTUS: LTS0084229
• wikiData: Q104966737