[(10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 954b8bcc-dc87-41ef-9f6b-12d590749a6e
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)O)O)O)O)O)O)O
• InChI: InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)32-13(63-41(35)61)5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,41-55,61H,5H2/t13-,31+,32-,35-,41-/m1/s1
• InChI Key: GXNAJCYGMNREKO-URWCDSNISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₂₆O₂₆
• Molecular Weight: 934.60 g/mol
• Exact Mass: 934.07123093 g/mol
• Topological Polar Surface Area (TPSA): 444.00 Ų
• XlogP: 0.90

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	98.79%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.48%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.51%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.98%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL3194	P02766	Transthyretin	89.82%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.18%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.78%	95.17%
CHEMBL2581	P07339	Cathepsin D	88.72%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.19%	89.34%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.10%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.70%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.62%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.53%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.48%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.13%	96.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.02%	96.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.39%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.91%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.49%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.18%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.05%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.79%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	81.51%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	80.55%	92.50%

Plants that contains it

• Punica granatum
• Terminalia macroptera

Cross-Links

• PubChem: 101136622
• LOTUS: LTS0170216
• wikiData: Q105023215