[3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
| Internal ID | bdcc7ce1-9433-47f4-ad2a-b3ab2646bb1c |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C(C(O2)OCC3C(OC4=C3C=C(C=C4O)CCCO)C5=CC(=C(C=C5)O)OC)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C(C(O2)OCC3C(OC4=C3C=C(C=C4O)CCCO)C5=CC(=C(C=C5)O)OC)O)O)O |
| InChI | InChI=1S/C34H40O15/c1-43-23-11-17(6-7-21(23)36)31-20(19-9-16(5-4-8-35)10-22(37)32(19)49-31)14-47-34-30(41)29(40)28(39)26(48-34)15-46-33(42)18-12-24(44-2)27(38)25(13-18)45-3/h6-7,9-13,20,26,28-31,34-41H,4-5,8,14-15H2,1-3H3 |
| InChI Key | MRNITWWBAZHIGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H40O15 |
| Molecular Weight | 688.70 g/mol |
| Exact Mass | 688.23672056 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d56c4120-8748-11ee-94cd-99fa78177a77.jpg "2D Structure of [3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.11% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.72% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.08% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.67% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.99% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.01% | 95.17% |
| CHEMBL3194 | P02766 | Transthyretin | 89.14% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.59% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.18% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.97% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.45% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.42% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.07% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.15% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.52% | 80.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.42% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.09% | 96.95% |
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.
| Isodon lophanthoides |
| PubChem | 162888588 |
| LOTUS | LTS0164501 |
| wikiData | Q105170740 |