[(1R,2S,20R,22S,23R)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.02,23.05,10.011,16.026,31.032,36]octatriaconta-5,7,9,11,13,15,26,28,30-nonaen-22-yl] 3,4,5-trihydroxybenzoate
Internal ID | 13c57e25-41be-46cb-944a-2552a9227d2a |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(1R,2S,20R,22S,23R)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.02,23.05,10.011,16.026,31.032,36]octatriaconta-5,7,9,11,13,15,26,28,30-nonaen-22-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(=O)C2C1(C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C28)O)O)O)O)O)O)O)O)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(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6C(=O)C(CC6(C(=O)O3)O)O)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/C40H30O26/c41-12-1-8(2-13(42)23(12)47)34(55)66-38-33-32-31(65-39(59)40(60)6-17(46)24(48)22(40)21-11(37(58)64-33)5-16(45)27(51)30(21)54)18(62-38)7-61-35(56)9-3-14(43)25(49)28(52)19(9)20-10(36(57)63-32)4-15(44)26(50)29(20)53/h1-5,17-18,22,31-33,38,41-47,49-54,60H,6-7H2/t17?,18-,22?,31-,32+,33-,38+,40?/m1/s1 |
InChI Key | XCUHVJOOUUWHHO-APKAAZTPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H30O26 |
Molecular Weight | 926.60 g/mol |
Exact Mass | 926.10253106 g/mol |
Topological Polar Surface Area (TPSA) | 441.00 Ų |
XlogP | 0.00 |
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 | 99.09% | 91.11% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.55% | 96.38% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.51% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.46% | 89.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.05% | 83.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.70% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.43% | 94.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.07% | 95.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.43% | 99.15% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.23% | 97.21% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.86% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 86.93% | 98.95% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.84% | 93.03% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.68% | 92.62% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.23% | 91.19% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.65% | 91.71% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.38% | 97.28% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.38% | 91.07% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.82% | 82.69% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.11% | 100.00% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.77% | 80.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.61% | 96.61% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.76% | 96.00% |
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.
Pelargonium reniforme |
PubChem | 102509858 |
LOTUS | LTS0223690 |
wikiData | Q105325421 |