2-[(11,17-Dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
| Internal ID | 8a3035b6-30a7-41d7-89f4-e2de10846440 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls |
| IUPAC Name | 2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)COC5C(C(C(O5)CO)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)COC5C(C(C(O5)CO)O)O)O)O)O |
| InChI | InChI=1S/C32H44O14/c1-41-29-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)28(30(29)42-2)46-32-27(40)25(38)24(37)22(45-32)14-43-31-26(39)23(36)21(13-33)44-31/h8,10-12,17,21-27,31-40H,3-7,9,13-14H2,1-2H3 |
| InChI Key | UIKQMJBAMKISBA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O14 |
| Molecular Weight | 652.70 g/mol |
| Exact Mass | 652.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 2-[(11,17-Dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/78210170-865c-11ee-b93f-f5538641c522.jpg "2D Structure of 2-[(11,17-Dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol")
| 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 | 99.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.06% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.12% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.19% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.45% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.23% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.08% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.51% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.38% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.16% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.91% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.78% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.32% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.22% | 98.75% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.94% | 93.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.85% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.13% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163022921 |
| LOTUS | LTS0070003 |
| wikiData | Q105273426 |