[(2R,3R,4R,5R,6S)-2,3,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 2-[(14S,15R,19R)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate

Details

• Internal ID: 5b585885-dbd5-486b-a2b4-553f08d5bb8f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3R,4R,5R,6S)-2,3,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 2-[(14S,15R,19R)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C75H54O47/c76-23-1-15(2-24(77)45(23)89)66(104)114-14-36-61(117-67(105)16-3-25(78)46(90)26(79)4-16)64(65(121-68(106)17-5-27(80)47(91)28(81)6-17)75(115-36)122-69(107)18-7-29(82)48(92)30(83)8-18)120-73(111)22-12-34(87)52(96)56(100)40(22)43-42-44-41(57(101)59(103)58(42)102)39-21(11-33(86)51(95)55(39)99)72(110)119-63(62(43)118-74(44)112)60-35(88)13-113-70(108)19-9-31(84)49(93)53(97)37(19)38-20(71(109)116-60)10-32(85)50(94)54(38)98/h1-12,35-36,43,60-65,75-103H,13-14H2/t35-,36-,43+,60-,61+,62+,63+,64+,65+,75+/m0/s1
• InChI Key: KFIHFPLZTIQCAL-IBOTUSHISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₄O₄₇
• Molecular Weight: 1707.20 g/mol
• Exact Mass: 1706.1835388 g/mol
• Topological Polar Surface Area (TPSA): 812.00 Ų
• XlogP: 3.40

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	99.35%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.30%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	97.69%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.73%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.84%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.30%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.81%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.53%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.03%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.82%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.26%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.23%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	87.28%	92.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.27%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.63%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.45%	89.34%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.82%	92.62%
CHEMBL4208	P20618	Proteasome component C5	84.02%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.96%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.85%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.08%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.09%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.99%	97.25%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.65%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.78%	96.90%

Plants that contains it

• Paeonia lactiflora

Cross-Links

• PubChem: 163192047
• LOTUS: LTS0088361
• wikiData: Q105140385