[(10R,11R)-10-[(14R,15S,19R)-19-[(14R,15S,19R)-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]-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6(11),7,9-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-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 | 0a6fa4a6-267b-4280-b9a6-6c7b72ee2ad0 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10R,11R)-10-[(14R,15S,19R)-19-[(14R,15S,19R)-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]-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6(11),7,9-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-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C82H54O51/c83-19-1-12(2-20(84)45(19)92)73(114)126-28-10-124-75(116)14-5-23(87)47(94)52(99)30(14)32-16(7-25(89)49(96)54(32)101)77(118)128-67(28)71-69-40(38-41(80(121)130-69)35(57(104)64(111)60(38)107)34-18(79(120)132-71)9-27(91)51(98)56(34)103)39-42-36(58(105)65(112)61(39)108)37-43-44(62(109)66(113)59(37)106)63(110)70(131-82(43)123)72(133-81(42)122)68-29(127-74(115)13-3-21(85)46(93)22(86)4-13)11-125-76(117)15-6-24(88)48(95)53(100)31(15)33-17(78(119)129-68)8-26(90)50(97)55(33)102/h1-9,28-29,40,63,67-72,83-113H,10-11H2/t28-,29-,40-,63-,67-,68-,69+,70+,71+,72+/m1/s1 |
| InChI Key | KCXWJDNXPVQLQD-DTYRQWBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C82H54O51 |
| Molecular Weight | 1855.30 g/mol |
| Exact Mass | 1854.1631973 g/mol |
| Topological Polar Surface Area (TPSA) | 890.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(10R,11R)-10-[(14R,15S,19R)-19-[(14R,15S,19R)-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]-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6(11),7,9-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-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](https://plantaedb.com/storage/docs/compounds/2023/11/751e46c0-8759-11ee-9940-a1060de4dc7e.jpg "2D Structure of [(10R,11R)-10-[(14R,15S,19R)-19-[(14R,15S,19R)-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]-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6(11),7,9-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-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")
| 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 | 98.54% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.24% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.22% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.07% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.01% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.03% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.01% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.87% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.61% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.36% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.27% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.79% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.23% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 86.16% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.38% | 97.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.19% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.73% | 100.00% |
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.
| Melaleuca squarrosa |
| PubChem | 163191999 |
| LOTUS | LTS0210236 |
| wikiData | Q105139001 |