[10-[7-(3,4-Dihydroxyphenyl)-6,11,20,21,22,25-hexahydroxy-17,26,28-trioxo-2,8,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.04,9.018,23.024,27]nonacosa-3(12),4(9),10,18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: a90bf920-7b22-4faa-a675-4b1307c53c11
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: [10-[7-(3,4-dihydroxyphenyl)-6,11,20,21,22,25-hexahydroxy-17,26,28-trioxo-2,8,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.04,9.018,23.024,27]nonacosa-3(12),4(9),10,18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C55H38O30/c56-18-2-1-12(3-19(18)57)44-26(64)6-14-27(80-44)10-20(58)32-34-47-48(84-53(77)17-9-25(63)39(68)42(71)31(17)33-35(54(78)83-47)55(34,85-45(14)32)49(73)43(33)72)46-28(81-50(74)13-4-21(59)36(65)22(60)5-13)11-79-51(75)15-7-23(61)37(66)40(69)29(15)30-16(52(76)82-46)8-24(62)38(67)41(30)70/h1-5,7-10,26,28,34-35,44,46-48,56-72H,6,11H2
• InChI Key: CJXZDJQSVZQARQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₈O₃₀
• Molecular Weight: 1178.90 g/mol
• Exact Mass: 1178.14478979 g/mol
• Topological Polar Surface Area (TPSA): 511.00 Ų
• XlogP: 2.20

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	99.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.55%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.56%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.51%	99.23%
CHEMBL4208	P20618	Proteasome component C5	91.38%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.93%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.87%	83.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.58%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.25%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.71%	95.89%
CHEMBL3194	P02766	Transthyretin	88.26%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.19%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.89%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.87%	94.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.55%	96.37%
CHEMBL2535	P11166	Glucose transporter	87.43%	98.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.65%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.95%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.38%	97.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.75%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.54%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.48%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.33%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.18%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.14%	91.24%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.09%	89.67%

Plants that contains it

• Melastoma malabathricum

Cross-Links

• PubChem: 162936262
• LOTUS: LTS0173612
• wikiData: Q104961876