(10R,11S)-11-[(10R,11R)-11-[2-[(14R,15S,19S)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoyl]oxy-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-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid
Internal ID | 0cf03359-2080-4acd-9f2e-548a4767b758 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | (10R,11S)-11-[(10R,11R)-11-[2-[(14R,15S,19S)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoyl]oxy-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-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid |
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)C8=C(C(=C(C=C8C(=O)OC9COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)OC9C1C(OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)C(=O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)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)[C@H]4[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)C8=C(C(=C(C=C8C(=O)O[C@@H]9COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O[C@H]9[C@H]1[C@@H](OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)C(=O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
InChI | InChI=1S/C82H54O52/c83-22-1-13(2-23(84)46(22)93)73(115)127-32-11-125-74(116)14-3-24(85)47(94)55(102)34(14)36-16(5-26(87)49(96)57(36)104)77(119)129-66(32)69-68-44(43-45(82(124)131-68)42(63(110)65(112)64(43)111)40-20(80(122)132-69)9-30(91)53(100)61(40)108)41-21(10-31(92)54(101)62(41)109)76(118)128-33-12-126-75(117)15-4-25(86)48(95)56(103)35(15)37-17(6-27(88)50(97)58(37)105)78(120)130-67(33)70-71(72(113)114)134-81(123)19-8-29(90)52(99)60(107)39(19)38-18(79(121)133-70)7-28(89)51(98)59(38)106/h1-10,32-33,44,66-71,83-112H,11-12H2,(H,113,114)/t32-,33-,44+,66-,67-,68+,69+,70+,71-/m1/s1 |
InChI Key | WQOMKJNVNWYPCL-KDVFPEQLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C82H54O52 |
Molecular Weight | 1871.30 g/mol |
Exact Mass | 1870.1581119 g/mol |
Topological Polar Surface Area (TPSA) | 907.00 Ų |
XlogP | 3.80 |
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.55% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.07% | 91.11% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.15% | 95.17% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.74% | 83.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.72% | 89.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.62% | 99.17% |
CHEMBL3194 | P02766 | Transthyretin | 90.39% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.25% | 91.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.46% | 86.33% |
CHEMBL2535 | P11166 | Glucose transporter | 87.99% | 98.75% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.53% | 99.23% |
CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.32% | 99.15% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.85% | 96.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.85% | 94.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.64% | 97.21% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 81.86% | 96.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 81.31% | 100.00% |
CHEMBL3891 | P07384 | Calpain 1 | 81.21% | 93.04% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.20% | 94.42% |
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.
Elaeagnus umbellata |
PubChem | 16157358 |
LOTUS | LTS0145759 |
wikiData | Q105310887 |