[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyl)oxy-11-(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-12-yl] 2-[4-[[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]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: efe4d3c8-9807-4f0a-9936-b3e80d5942ad
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyl)oxy-11-(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-12-yl] 2-[4-[[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]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C82H58O52/c83-28-2-1-22(48(97)52(28)101)77(118)134-82-70(68(130-72(113)19-5-31(86)50(99)32(87)6-19)66-43(125-82)17-123-76(117)24-12-36(91)54(103)59(108)45(24)47-26(79(120)128-66)14-38(93)56(105)61(47)110)132-80(121)27-15-39(94)57(106)62(111)63(27)126-64-40(95)9-21(10-41(64)96)74(115)133-81-69(131-73(114)20-7-33(88)51(100)34(89)8-20)67(129-71(112)18-3-29(84)49(98)30(85)4-18)65-42(124-81)16-122-75(116)23-11-35(90)53(102)58(107)44(23)46-25(78(119)127-65)13-37(92)55(104)60(46)109/h1-15,42-43,65-70,81-111H,16-17H2
• InChI Key: OYYWMXZETSOAEJ-UHFFFAOYSA-N
• Popularity: 2 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: 5.30

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	99.33%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.89%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.82%	83.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.36%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.02%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.62%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.77%	86.33%
CHEMBL3194	P02766	Transthyretin	89.75%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.66%	94.42%
CHEMBL4208	P20618	Proteasome component C5	87.41%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.56%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.36%	94.73%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.81%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.76%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.65%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.41%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.73%	97.21%
CHEMBL4530	P00488	Coagulation factor XIII	81.66%	96.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.21%	97.53%

Plants that contains it

• Tamarix pakistanica

Cross-Links

• PubChem: 163196123
• LOTUS: LTS0099712
• wikiData: Q105203619