(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexanecarbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid

Details

• Internal ID: b5abbc4d-056a-4da3-b3ce-0c498bbc11cb
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexanecarbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid
• SMILES (Canonical): C1C(C(C(CC1(C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C=CC(=O)OC4CC(CC(C4O)OC(=O)CC(=O)O)(C(=O)O)O)O)O)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)/C=C/C(=O)O[C@@H]4C[C@@](C[C@H]([C@H]4O)OC(=O)CC(=O)O)(C(=O)O)O)O)O)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O
• InChI: InChI=1S/C41H46O25/c42-19-5-1-17(9-20(19)43)3-7-29(48)62-24-15-41(60,12-22(45)32(24)51)39(58)61-16-27-34(53)35(54)36(55)37(66-27)65-23-6-2-18(10-21(23)44)4-8-30(49)63-25-13-40(59,38(56)57)14-26(33(25)52)64-31(50)11-28(46)47/h1-10,22,24-27,32-37,42-45,51-55,59-60H,11-16H2,(H,46,47)(H,56,57)/b7-3+,8-4+/t22-,24-,25-,26-,27-,32-,33+,34-,35+,36-,37-,40-,41+/m1/s1
• InChI Key: DHPNADKGHOWBIT-QDUJPEEKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₆O₂₅
• Molecular Weight: 938.80 g/mol
• Exact Mass: 938.23281695 g/mol
• Topological Polar Surface Area (TPSA): 421.00 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	99.79%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.05%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.01%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.64%	89.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.16%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	90.81%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.58%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.64%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.36%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.31%	95.50%
CHEMBL3194	P02766	Transthyretin	88.29%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.17%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.88%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.89%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.15%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.50%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.38%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.15%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.05%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	80.91%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.04%	91.19%

Plants that contains it

• Solanum viarum

Cross-Links

• PubChem: 71452599
• LOTUS: LTS0155250
• wikiData: Q104980705