(1S,3R,4R,5R)-3-[(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-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Details

• Internal ID: db42cd77-6fe0-444f-a865-147c0644ce3b
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (1S,3R,4R,5R)-3-[(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-1,4,5-trihydroxycyclohexane-1-carboxylic acid
• SMILES (Canonical): C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)COC(=O)C4(CC(C(C(C4)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)[C@@]4(C[C@H]([C@H]([C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C38H44O22/c39-18-5-1-16(9-19(18)40)3-7-28(45)58-25-14-38(55,12-22(43)30(25)47)36(53)56-15-26-31(48)32(49)33(50)34(60-26)59-23-6-2-17(10-20(23)41)4-8-27(44)57-24-13-37(54,35(51)52)11-21(42)29(24)46/h1-10,21-22,24-26,29-34,39-43,46-50,54-55H,11-15H2,(H,51,52)/b7-3+,8-4+/t21-,22-,24-,25-,26-,29-,30-,31-,32+,33-,34-,37+,38+/m1/s1
• InChI Key: MEGCMHCHWAMJBV-QCNSHTHNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄O₂₂
• Molecular Weight: 852.70 g/mol
• Exact Mass: 852.23242303 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: -2.40

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	99.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.68%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.47%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.21%	89.00%
CHEMBL3194	P02766	Transthyretin	92.92%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	92.60%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.23%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.07%	97.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.83%	85.31%
CHEMBL4040	P28482	MAP kinase ERK2	89.95%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.04%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.03%	83.00%
CHEMBL4208	P20618	Proteasome component C5	87.74%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.95%	97.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.78%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	82.17%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.54%	86.92%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.41%	89.62%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.21%	80.78%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.01%	94.62%

Plants that contains it

• Solanum viarum

Cross-Links

• PubChem: 71456110
• LOTUS: LTS0142037
• wikiData: Q105162214