[(3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate

Details

• Internal ID: eb7db3a4-bf53-4711-8c68-1226a1312d2c
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OCC9(C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OCC9([C@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C55H46O37/c56-10-28-38(71)42(75)47(76)55(83,92-28)12-85-52(81)18-8-26(64)36(69)41(74)43(18)86-27-9-17-31(40(73)37(27)70)30-16(7-25(63)35(68)39(30)72)53(82)88-44-29(11-84-51(17)80)87-54(91-50(79)15-5-23(61)34(67)24(62)6-15)46(90-49(78)14-3-21(59)33(66)22(60)4-14)45(44)89-48(77)13-1-19(57)32(65)20(58)2-13/h1-9,28-29,38,42,44-47,54,56-76,83H,10-12H2/t28-,29-,38-,42-,44-,45+,46-,47+,54+,55?/m1/s1
• InChI Key: WRSQLXRSPQPQJJ-VUMLOPBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₄₆O₃₇
• Molecular Weight: 1298.90 g/mol
• Exact Mass: 1298.1717924 g/mol
• Topological Polar Surface Area (TPSA): 631.00 Ų
• XlogP: -1.10

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	99.36%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.80%	95.17%
CHEMBL220	P22303	Acetylcholinesterase	96.94%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.91%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.35%	83.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.95%	96.21%
CHEMBL230	P35354	Cyclooxygenase-2	92.73%	89.63%
CHEMBL1951	P21397	Monoamine oxidase A	92.21%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.74%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.65%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.63%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.32%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.92%	99.15%
CHEMBL3194	P02766	Transthyretin	87.87%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.89%	98.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.57%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.62%	97.79%
CHEMBL4208	P20618	Proteasome component C5	84.44%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.07%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.79%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	82.77%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.50%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.45%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.75%	99.23%

Plants that contains it

• Coriaria japonica

Cross-Links

• PubChem: 101629041
• LOTUS: LTS0183263
• wikiData: Q105311553