13,14,15,18,19,20,29,31,35,36-Decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaene-29-carboxylic acid

Details

• Internal ID: 22b86e70-4f68-4548-8f7e-eb105fcaaba1
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaene-29-carboxylic acid
• InChI: InChI=1S/C40H28O28/c41-11-1-7(2-12(42)21(11)46)32(53)68-37-31-30-28(67-39(60)40(61,38(58)59)20-19-10(35(56)66-31)5-15(45)24(49)29(19)64-36(57)27(20)52)16(63-37)6-62-33(54)8-3-13(43)22(47)25(50)17(8)18-9(34(55)65-30)4-14(44)23(48)26(18)51/h1-5,16,20,27-28,30-31,37,41-52,61H,6H2,(H,58,59)
• InChI Key: UGIVASYMZSZAMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₂₈O₂₈
• Molecular Weight: 956.60 g/mol
• Exact Mass: 956.07671023 g/mol
• Topological Polar Surface Area (TPSA): 467.00 Ų
• XlogP: 0.40

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	99.08%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.62%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.06%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.93%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.97%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.85%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.92%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.31%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.22%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.21%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.39%	97.21%
CHEMBL1781	P11387	DNA topoisomerase I	84.94%	97.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.88%	94.42%
CHEMBL4530	P00488	Coagulation factor XIII	83.46%	96.00%
CHEMBL3194	P02766	Transthyretin	82.08%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.96%	92.62%
CHEMBL2581	P07339	Cathepsin D	80.56%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	80.36%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.30%	96.95%

Plants that contains it

• Caryocar villosum

Cross-Links

• PubChem: 163037723
• LOTUS: LTS0054511
• wikiData: Q105272364