Methyl 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylate
| Internal ID | b5aaf503-a999-4f97-94a3-6c051e7c579f |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | methyl 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylate |
| SMILES (Canonical) | CC(=CCCC(C)(C1CC2=C(O1)C(=CC(=C2)C(=O)OC)CC=C(C)C)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C1CC2=C(O1)C(=CC(=C2)C(=O)OC)CC=C(C)C)O)C |
| InChI | InChI=1S/C23H32O4/c1-15(2)8-7-11-23(5,25)20-14-18-13-19(22(24)26-6)12-17(21(18)27-20)10-9-16(3)4/h8-9,12-13,20,25H,7,10-11,14H2,1-6H3 |
| InChI Key | YSLSPYQDOAYNCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
| 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 | 98.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.56% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.34% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.30% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.44% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.99% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.07% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.96% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.06% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.78% | 92.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.35% | 89.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.18% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.99% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.77% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.93% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.66% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.46% | 98.95% |
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.
| Myrsine umbellata |
| PubChem | 15690593 |
| LOTUS | LTS0223386 |
| wikiData | Q104202035 |