2-[(5R,7R)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
Internal ID | b29946d6-c2b6-486c-81b6-e0a11fef6f2d |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | 2-[(5R,7R)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid |
SMILES (Canonical) | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
SMILES (Isomeric) | C1[C@@H]2C3C(C([C@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
InChI | InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12?,18-,22?,30?,31?,33?,34?,41-/m1/s1 |
InChI Key | HGJXAVROWQLCTP-CATNJDLSSA-N |
Popularity | 43 references in papers |
Molecular Formula | C41H30O27 |
Molecular Weight | 954.70 g/mol |
Exact Mass | 954.09744568 g/mol |
Topological Polar Surface Area (TPSA) | 447.00 Ų |
XlogP | 0.40 |
23094-71-5 |
BCP09991 |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL1781 | P11387 | DNA topoisomerase I |
50 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 93.94% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.60% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.29% | 95.17% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.74% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.92% | 96.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.06% | 94.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.51% | 99.15% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.21% | 96.09% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.96% | 91.71% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.42% | 91.19% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.21% | 83.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.26% | 97.21% |
CHEMBL3194 | P02766 | Transthyretin | 82.22% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
PubChem | 134694193 |
LOTUS | LTS0150607 |
wikiData | Q104396579 |