(1,2,2,14,15,16,19,20,21,35,36-Undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl) 3,4,5-trihydroxybenzoate

Details

• Internal ID: 8308166d-da28-4182-80db-9e9d37ea10b1
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-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(O6)O)(O)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(O6)O)(O)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)40(59,60)41(61)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: WTKZYPVTAXZSEM-UHFFFAOYSA-N
• Popularity: 0 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

• beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-9:4-1-(3,4,4a,9b-tetrahydro-4,4,4a,6,7-pentahydroxy-3-oxo-1,9-dibenzofurandicarboxylate) 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	99.47%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.60%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.82%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.48%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.81%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.16%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.99%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.99%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.80%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.40%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.15%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.04%	91.19%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.97%	96.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.16%	97.33%
CHEMBL1781	P11387	DNA topoisomerase I	81.67%	97.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.55%	92.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.99%	99.15%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.69%	91.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.27%	92.94%

Plants that contains it

• Euphorbia helioscopia
• Euphorbia humifusa
• Euphorbia thymifolia
• Excoecaria kawakamii
• Geranium carolinianum
• Mallotus repandus
• Phyllanthus emblica

Cross-Links

• PubChem: 158193
• LOTUS: LTS0088342
• wikiData: Q105312628