2-[[(1R,4R,5S,23R,25R,26R,32R)-10,11,12,15,16,17,32,35,36,40,40-undecahydroxy-2,7,20,28,31-pentaoxo-3,6,21,24,27,33-hexaoxaoctacyclo[30.7.1.01,29.04,23.05,26.08,13.014,19.034,39]tetraconta-8,10,12,14,16,18,29,34(39),35,37-decaen-25-yl]oxymethyl]prop-2-enenitrile
Internal ID | b5cc5556-555b-48d7-92b7-e880a559310c |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | 2-[[(1R,4R,5S,23R,25R,26R,32R)-10,11,12,15,16,17,32,35,36,40,40-undecahydroxy-2,7,20,28,31-pentaoxo-3,6,21,24,27,33-hexaoxaoctacyclo[30.7.1.01,29.04,23.05,26.08,13.014,19.034,39]tetraconta-8,10,12,14,16,18,29,34(39),35,37-decaen-25-yl]oxymethyl]prop-2-enenitrile |
SMILES (Canonical) | C=C(COC1C2C3C(C(O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C67C8=C(C(=C(C=C8)O)O)OC(C6(O)O)(C(=O)C=C7C(=O)O2)O)C#N |
SMILES (Isomeric) | C=C(CO[C@H]1[C@H]2[C@@H]3[C@@H]([C@H](O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)[C@@]67C8=C(C(=C(C=C8)O)O)O[C@](C6(O)O)(C(=O)C=C7C(=O)O2)O)C#N |
InChI | InChI=1S/C38H27NO23/c1-10(7-39)8-57-34-30-29-28(61-35(52)36-13-2-3-15(40)24(46)27(13)62-37(53,38(36,54)55)19(43)6-14(36)33(51)60-30)18(58-34)9-56-31(49)11-4-16(41)22(44)25(47)20(11)21-12(32(50)59-29)5-17(42)23(45)26(21)48/h2-6,18,28-30,34,40-42,44-48,53-55H,1,8-9H2/t18-,28-,29+,30-,34-,36+,37+/m1/s1 |
InChI Key | UTVUIUAPYRVGKD-BUFTYWOLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H27NO23 |
Molecular Weight | 865.60 g/mol |
Exact Mass | 865.09738611 g/mol |
Topological Polar Surface Area (TPSA) | 396.00 Ų |
XlogP | -1.30 |
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 | 99.65% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.49% | 91.49% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.02% | 99.15% |
CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.18% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.99% | 89.00% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.87% | 93.18% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.53% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.47% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.61% | 91.71% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.15% | 96.09% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.12% | 90.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.98% | 94.45% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.68% | 89.63% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.55% | 96.38% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.89% | 82.69% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.73% | 93.40% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.70% | 97.21% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.89% | 96.21% |
CHEMBL1781 | P11387 | DNA topoisomerase I | 80.94% | 97.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.93% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.31% | 82.38% |
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.
Vernicia fordii |
PubChem | 102268766 |
LOTUS | LTS0204725 |
wikiData | Q105279129 |