(2R,3R)-4-[(1R,2S)-3-[[(2R,3R)-6-carboxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-4-yl]oxycarbonyl]-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Details

• Internal ID: 16c49c33-18ba-4be0-87f7-1708c2c36630
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: (2R,3R)-4-[(1R,2S)-3-[[(2R,3R)-6-carboxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-4-yl]oxycarbonyl]-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)OC2C(C=C(OC2C(CO)O)C(=O)O)OC(=O)C3C(C4=CC(=C(C=C4C=C3C(=O)OC5C=C(OC(C5OC(=O)C=CC6=CC(=C(C=C6)O)O)C(CO)O)C(=O)O)O)O)C7=CC(=C(C=C7)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@H](OC(=CC2OC(=O)[C@H]3[C@@H](C4=CC(=C(C=C4C=C3C(=O)OC5C=C(O[C@@H]([C@@H]5OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C(CO)O)C(=O)O)O)O)C7=CC(=C(C=C7)O)O)C(=O)O)C(CO)O)O)O
• InChI: InChI=1S/C52H46O26/c53-19-35(63)45-47(77-41(65)9-3-21-1-6-27(55)30(58)11-21)37(17-39(73-45)49(67)68)75-51(71)26-13-24-15-33(61)34(62)16-25(24)43(23-5-8-29(57)32(60)14-23)44(26)52(72)76-38-18-40(50(69)70)74-46(36(64)20-54)48(38)78-42(66)10-4-22-2-7-28(56)31(59)12-22/h1-18,35-38,43-48,53-64H,19-20H2,(H,67,68)(H,69,70)/b9-3+,10-4+/t35?,36?,37?,38?,43-,44-,45-,46-,47-,48-/m1/s1
• InChI Key: SQEKKTRQFRWOBO-HSHJJXBSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₄₆O₂₆
• Molecular Weight: 1086.90 g/mol
• Exact Mass: 1086.22773157 g/mol
• Topological Polar Surface Area (TPSA): 441.00 Ų
• XlogP: 2.10

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	99.76%	91.11%
CHEMBL3194	P02766	Transthyretin	97.03%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.75%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.34%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.05%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.56%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.96%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.33%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.33%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.44%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.73%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.50%	90.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.46%	97.28%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.94%	96.37%
CHEMBL340	P08684	Cytochrome P450 3A4	83.82%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.29%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.45%	91.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.84%	96.95%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.79%	94.97%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.27%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.00%	94.62%

Plants that contains it

• Bazzania trilobata

Cross-Links

• PubChem: 101231539
• LOTUS: LTS0044355
• wikiData: Q105257809