[(11R,12R,13R,14R,16R)-3,4,5,23,24,25-hexahydroxy-8,20-dioxo-12,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,10,15,18,19-pentaoxatetracyclo[19.4.0.02,7.011,16]pentacosa-1(25),2,4,6,21,23-hexaen-13-yl] 2-[[(11R,12S,13S,14S,16R)-3,4,14,23,24,25-hexahydroxy-8,20-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,10,15,18,19-pentaoxatetracyclo[19.4.0.02,7.011,16]pentacosa-1(25),2,4,6,21,23-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: 9ac8ad76-13a0-4769-b718-cdd1f868dc67
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(11R,12R,13R,14R,16R)-3,4,5,23,24,25-hexahydroxy-8,20-dioxo-12,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,10,15,18,19-pentaoxatetracyclo[19.4.0.02,7.011,16]pentacosa-1(25),2,4,6,21,23-hexaen-13-yl] 2-[[(11R,12S,13S,14S,16R)-3,4,14,23,24,25-hexahydroxy-8,20-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,10,15,18,19-pentaoxatetracyclo[19.4.0.02,7.011,16]pentacosa-1(25),2,4,6,21,23-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C75H54O52/c76-25-1-16(2-26(77)44(25)88)65(102)117-61-59-38(115-74(111)63(61)119-67(104)18-5-29(80)46(90)30(81)6-18)14-112-124-71(108)21-10-34(85)49(93)54(98)41(21)43-23(73(110)127-122-59)13-37(52(96)56(43)100)114-58-24(12-36(87)51(95)57(58)101)69(106)120-64-62(118-66(103)17-3-27(78)45(89)28(79)4-17)60-39(116-75(64)121-68(105)19-7-31(82)47(91)32(83)8-19)15-113-125-70(107)20-9-33(84)48(92)53(97)40(20)42-22(72(109)126-123-60)11-35(86)50(94)55(42)99/h1-13,38-39,59-64,74-101,111H,14-15H2/t38-,39-,59-,60-,61-,62+,63+,64-,74+,75-/m1/s1
• InChI Key: GGAGJMBZIUYRRR-ZJDVNIPGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₄O₅₂
• Molecular Weight: 1787.20 g/mol
• Exact Mass: 1786.1581119 g/mol
• Topological Polar Surface Area (TPSA): 848.00 Ų
• XlogP: 2.70

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	99.15%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.08%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.61%	83.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.91%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.60%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.69%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.55%	96.21%
CHEMBL3194	P02766	Transthyretin	90.14%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.00%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.52%	95.17%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.93%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.86%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.85%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.76%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.18%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.57%	94.73%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.10%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.90%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.69%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.91%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.86%	90.71%
CHEMBL4530	P00488	Coagulation factor XIII	81.71%	96.00%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	81.49%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.71%	89.34%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 101826455
• LOTUS: LTS0220555
• wikiData: Q104397106