[(10R,11R)-10-[(15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Internal ID | c829f1f9-e012-4bd1-88a4-822c627a211c |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(10R,11R)-10-[(15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
SMILES (Isomeric) | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
InChI | InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36?/m1/s1 |
InChI Key | MMQXBTULXAEKQE-WEXMTHPVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H28O26 |
Molecular Weight | 936.60 g/mol |
Exact Mass | 936.08688099 g/mol |
Topological Polar Surface Area (TPSA) | 455.00 Ų |
XlogP | 1.20 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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 | 98.55% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.72% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.91% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.64% | 94.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.50% | 83.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.19% | 96.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.90% | 97.21% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.21% | 99.23% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.26% | 95.17% |
CHEMBL3194 | P02766 | Transthyretin | 86.16% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.74% | 95.56% |
CHEMBL2535 | P11166 | Glucose transporter | 85.38% | 98.75% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.48% | 99.15% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.87% | 90.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.68% | 97.09% |
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.
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PubChem | 101601179 |
LOTUS | LTS0102915 |
wikiData | Q104390230 |