[(10R,11R)-10-[(10R,11S)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-hydroxymethyl]-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-hexaen-10-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 | 683ccebc-9d82-4062-bc89-6443599535fb |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Complex tannins |
| IUPAC Name | [(10R,11R)-10-[(10R,11S)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-hydroxymethyl]-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-hexaen-10-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) | C1C(C(OC2=C1C(=CC(=C2C(C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]([C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)[C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| InChI | InChI=1S/C56H42O32/c57-20-2-1-13(3-22(20)59)47-30(67)6-15-21(58)11-23(60)36(48(15)85-47)46(77)50-51(88-56(82)19-10-29(66)41(72)45(76)35(19)34-18(55(81)87-50)9-28(65)40(71)44(34)75)49-31(84-52(78)14-4-24(61)37(68)25(62)5-14)12-83-53(79)16-7-26(63)38(69)42(73)32(16)33-17(54(80)86-49)8-27(64)39(70)43(33)74/h1-5,7-11,30-31,46-47,49-51,57-77H,6,12H2/t30-,31+,46-,47+,49+,50-,51-/m0/s1 |
| InChI Key | VAJUGUQSASRKJQ-XWIQDFSFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C56H42O32 |
| Molecular Weight | 1226.90 g/mol |
| Exact Mass | 1226.1659192 g/mol |
| Topological Polar Surface Area (TPSA) | 566.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(10R,11R)-10-[(10R,11S)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-hydroxymethyl]-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-hexaen-10-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/2023/11/5a71eec0-86ba-11ee-b27d-fbab8ec5c302.jpg "2D Structure of [(10R,11R)-10-[(10R,11S)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-hydroxymethyl]-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-hexaen-10-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 | 99.76% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.71% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.59% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.33% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.93% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.90% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.32% | 97.21% |
| CHEMBL3194 | P02766 | Transthyretin | 90.24% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.09% | 83.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 88.66% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.95% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.72% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.70% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.26% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.99% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.10% | 90.71% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.18% | 97.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.74% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.40% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.15% | 96.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.81% | 95.56% |
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.
| Stachyurus praecox |
| PubChem | 16145280 |
| LOTUS | LTS0131927 |
| wikiData | Q105282779 |