[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl] 3,4,5-trihydroxy-2-[[3,4,21,22,23-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-5-yl]oxy]benzoate

Details

• Internal ID: 17d39580-b723-4f33-ba90-f13d69cc4ef9
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl] 3,4,5-trihydroxy-2-[[3,4,21,22,23-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-5-yl]oxy]benzoate
• InChI: InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-66-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-122-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-66)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)65-44(126-82)17-123-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-65)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2
• InChI Key: QFXITXVOJCXDCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₅₈O₅₂
• Molecular Weight: 1875.30 g/mol
• Exact Mass: 1874.1894121 g/mol
• Topological Polar Surface Area (TPSA): 877.00 Ų
• XlogP: 3.60

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	98.48%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.26%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.28%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.66%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.53%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.74%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.98%	97.21%
CHEMBL3194	P02766	Transthyretin	88.71%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.74%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.26%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.09%	94.42%
CHEMBL4208	P20618	Proteasome component C5	86.50%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.02%	96.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.45%	95.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.37%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.81%	95.89%
CHEMBL4530	P00488	Coagulation factor XIII	82.89%	96.00%
CHEMBL2535	P11166	Glucose transporter	82.28%	98.75%
CHEMBL2581	P07339	Cathepsin D	82.27%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.99%	94.73%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.74%	97.53%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.27%	92.62%
CHEMBL230	P35354	Cyclooxygenase-2	80.22%	89.63%

Plants that contains it

• Liquidambar formosana

Cross-Links

• PubChem: 16167422
• LOTUS: LTS0079312
• wikiData: Q105219834