(2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
| Internal ID | 89aaf457-c0c5-4caa-bf3c-6f4a077f750c |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O12/c1-11-20(30)22(32)23(33)26(36-11)37-17-5-4-12(7-18(17)34-2)24-15(9-27)14-6-13(21(31)16(29)10-28)8-19(35-3)25(14)38-24/h4-8,11,15-16,20-24,26-33H,9-10H2,1-3H3/t11-,15-,16+,20-,21+,22+,23+,24+,26-/m0/s1 |
| InChI Key | NQHFIYPUIVKCLI-VERDPQHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O12 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/541a0230-8606-11ee-a081-f37724dffdd8.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.81% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.43% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.39% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.21% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.08% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.98% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.80% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.18% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.71% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.14% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.64% | 94.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.37% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.02% | 92.62% |
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.
| Jacaranda caucana |
| PubChem | 163077006 |
| LOTUS | LTS0101902 |
| wikiData | Q105183874 |