3-(3,4-Dihydroxyphenyl)-2-[3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyloxy]propanoic acid
| Internal ID | 241e1801-c6b1-4cf4-9aa5-ac33b7647d8c |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 3-(3,4-dihydroxyphenyl)-2-[3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyloxy]propanoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C=CC4=CC(=C(C=C4OC3=C(C=C2)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C=CC4=CC(=C(C=C4OC3=C(C=C2)O)O)O)O)O |
| InChI | InChI=1S/C26H20O10/c27-17-6-1-13(9-19(17)29)10-23(26(33)34)35-24(32)8-4-14-3-7-18(28)25-16(14)5-2-15-11-20(30)21(31)12-22(15)36-25/h1-9,11-12,23,27-31H,10H2,(H,33,34) |
| InChI Key | AVGRZVZQTALJJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H20O10 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 3-(3,4-Dihydroxyphenyl)-2-[3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyloxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7612eff0-8615-11ee-a56d-870e5abb8280.jpg "2D Structure of 3-(3,4-Dihydroxyphenyl)-2-[3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyloxy]propanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.58% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.99% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.77% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 93.47% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.19% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.96% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.28% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.21% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.11% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.67% | 91.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.69% | 89.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.57% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.34% | 90.20% |
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.
| Heliotropium sarmentosum |
| Salvia chinensis |
| Salvia prionitis |
| PubChem | 75072247 |
| LOTUS | LTS0266202 |
| wikiData | Q104919480 |