(1R,2S,3S,4R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,2-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid

Details

• Internal ID: f28058bc-4ea6-41d7-a643-7a7171d9ff93
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: (1R,2S,3S,4R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,2-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
• SMILES (Canonical): C1CC(C(C(C1OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC=C(C=C4)O)(C(=O)O)OC(=O)C=CC5=CC=C(C=C5)O
• SMILES (Isomeric): C1C[C@@]([C@H]([C@H]([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)(C(=O)O)OC(=O)/C=C/C5=CC=C(C=C5)O
• InChI: InChI=1S/C43H36O16/c44-29-11-1-25(2-12-29)7-17-38(52)58-41-40(57-37(51)19-10-28-6-16-32(47)34(49)24-28)35(56-36(50)18-9-27-5-15-31(46)33(48)23-27)21-22-43(41,42(54)55)59-39(53)20-8-26-3-13-30(45)14-4-26/h1-20,23-24,35,40-41,44-49H,21-22H2,(H,54,55)/b17-7+,18-9+,19-10+,20-8+/t35-,40+,41+,43-/m1/s1
• InChI Key: AQDJTHYHKONLSS-HHIYBANOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₃₆O₁₆
• Molecular Weight: 808.70 g/mol
• Exact Mass: 808.20033506 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 6.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL3194	P02766	Transthyretin	93.97%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.01%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.26%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.74%	94.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.71%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.15%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	89.91%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.42%	97.09%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	89.10%	97.53%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.07%	94.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.89%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.65%	99.15%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	86.32%	94.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.95%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.33%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.45%	91.07%
CHEMBL4208	P20618	Proteasome component C5	83.43%	90.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.97%	97.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.92%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.82%	96.00%
CHEMBL206	P03372	Estrogen receptor alpha	82.24%	97.64%

Plants that contains it

• Ipomoea pes-caprae

Cross-Links

• PubChem: 163194826
• LOTUS: LTS0215307
• wikiData: Q104916796