[(1R,2R,11S,12S,19R,20S,39S)-7,8,12,13,13,25,26,27,30,31,32-undecahydroxy-4,14,17,22,35-pentaoxo-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.12,19.19,12.05,10.011,16.023,28.029,34]tetraconta-5,7,9,15,23,25,27,29,31,33-decaen-39-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 5952776e-1209-4109-96e0-acf762ca907d
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1R,2R,11S,12S,19R,20S,39S)-7,8,12,13,13,25,26,27,30,31,32-undecahydroxy-4,14,17,22,35-pentaoxo-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.12,19.19,12.05,10.011,16.023,28.029,34]tetraconta-5,7,9,15,23,25,27,29,31,33-decaen-39-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)C(C7(C6C8=C(O7)C(=C(C=C8C(=O)O3)O)O)O)(O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)C([C@@]7([C@H]6C8=C(O7)C(=C(C=C8C(=O)O3)O)O)O)(O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O
• InChI: InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)65-32-30-18-7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(4-16(45)26(50)29(21)53)37(57)67-39(63-18)33(32)66-38(58)12-6-19(47)40(59,60)41(61)23(12)22-11(36(56)64-30)5-17(46)27(51)31(22)68-41/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23-,30-,32+,33-,39+,41+/m1/s1
• InChI Key: WFWNGSCCGYXKPV-VIUILRJOSA-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

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	99.54%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.35%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.38%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.23%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.07%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.43%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.24%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.18%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.58%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.96%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	81.85%	92.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.25%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.10%	99.15%

Plants that contains it

• Euphorbia helioscopia

Cross-Links

• PubChem: 162880281
• LOTUS: LTS0191381
• wikiData: Q105304226