(10R,11S)-11-[(10R,11S)-17-(6-carboxy-2,3,4-trihydroxyphenoxy)-11-[2-[(14R,15S,19S)-14-[(10R,11S)-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-3,4,5,18,19-pentahydroxy-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 | c8347eec-e292-49e9-90cf-c75617da48e1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (10R,11S)-11-[(10R,11S)-17-(6-carboxy-2,3,4-trihydroxyphenoxy)-11-[2-[(14R,15S,19S)-14-[(10R,11S)-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-3,4,5,18,19-pentahydroxy-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)OC1=C(C(=C(C=C1C(=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)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| InChI | InChI=1S/C89H58O57/c90-24-1-14(2-25(91)49(24)100)80(126)139-35-12-136-81(127)15-3-26(92)50(101)59(110)37(15)38-16(4-27(93)51(102)60(38)111)84(130)141-72(35)75-74-47(46-48(89(135)143-74)45(67(118)69(120)68(46)119)43-20(87(133)144-75)8-31(97)55(106)64(43)115)44-21(9-32(98)56(107)65(44)116)83(129)140-36-13-137-82(128)22-11-34(138-71-23(78(122)123)10-33(99)57(108)70(71)121)58(109)66(117)42(22)41-17(5-28(94)54(105)63(41)114)85(131)142-73(36)76-77(79(124)125)146-88(134)19-7-30(96)53(104)62(113)40(19)39-18(86(132)145-76)6-29(95)52(103)61(39)112/h1-11,35-36,47,72-77,90-121H,12-13H2,(H,122,123)(H,124,125)/t35-,36-,47-,72+,73+,74-,75-,76-,77+/m0/s1 |
| InChI Key | ADYJMZCMFTVEPX-MJFIUCDMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C89H58O57 |
| Molecular Weight | 2039.40 g/mol |
| Exact Mass | 2038.1639851 g/mol |
| Topological Polar Surface Area (TPSA) | 994.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (10R,11S)-11-[(10R,11S)-17-(6-carboxy-2,3,4-trihydroxyphenoxy)-11-[2-[(14R,15S,19S)-14-[(10R,11S)-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-3,4,5,18,19-pentahydroxy-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](https://plantaedb.com/storage/docs/compounds/2023/11/3abed1c0-841a-11ee-8655-af47fa45460d.jpg "2D Structure of (10R,11S)-11-[(10R,11S)-17-(6-carboxy-2,3,4-trihydroxyphenoxy)-11-[2-[(14R,15S,19S)-14-[(10R,11S)-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-3,4,5,18,19-pentahydroxy-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")
| 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 | 99.45% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.14% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.58% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.78% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 94.33% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.34% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.05% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.78% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.41% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.95% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.66% | 95.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.42% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.95% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.69% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.02% | 89.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.91% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.58% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.08% | 91.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.25% | 96.00% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 84.14% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.96% | 93.04% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.86% | 97.53% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.48% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.76% | 92.62% |
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 | 100936650 |
| LOTUS | LTS0078875 |
| wikiData | Q104909882 |