CID 115063

Details

• Internal ID: d9849aae-973e-41ea-834e-0bc8f9959e98
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl) 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2
• InChI Key: JQQBXPCJFAKSPG-UHFFFAOYSA-N
• Popularity: 96 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₂₈O₂₇
• Molecular Weight: 952.60 g/mol
• Exact Mass: 952.08179561 g/mol
• Topological Polar Surface Area (TPSA): 450.00 Ų
• XlogP: -0.60

Synonyms

• 60976-49-0
• (1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl) 3,4,5-trihydroxybenzoate
• [(1R,38R)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate
• SCHEMBL13242673
• DTXSID101030289
• HY-N0472
• s9396
• CCG-270591
• NSC 359346
• beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), cyclic 2-2:4-1-ester with 2-(2-carboxy-4,5,6-trioxo-2-cyclohexen-1-yl)-3,4,5-trihydroxybenzoic acid
• CS-0008997
• beta-D-Glucopyranose, cyclic 2-7:4-5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer

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	99.55%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.89%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.67%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	91.28%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.63%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.98%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.55%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.85%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.80%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.76%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.52%	99.15%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.56%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.95%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.49%	91.07%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.15%	94.42%
CHEMBL1781	P11387	DNA topoisomerase I	80.94%	97.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.56%	92.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.38%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.11%	92.50%

Plants that contains it

• Acer tataricum subsp. ginnala
• Antidesma montanum var. montanum
• Bischofia javanica
• Cercidiphyllum japonicum
• Elaeocarpus sylvestris
• Erodium cicutarium
• Euphorbia helioscopia
• Euphorbia jolkinii
• Euphorbia thymifolia
• Euphorbia tirucalli
• Geranium sibiricum
• Heterocentron subtriplinervium
• Macaranga sinensis
• Macaranga tanarius
• Mallotus japonicus
• Nymphaea tetragona
• Phyllanthus amarus
• Phyllanthus emblica
• Phyllanthus sellowianus
• Phyllanthus urinaria
• Spondias mombin
• Terminalia catappa
• Vernicia fordii

Cross-Links

• PubChem: 115063
• LOTUS: LTS0129733
• wikiData: Q105133605