Myrsinoic acid B
| Internal ID | 7357abaf-3125-4721-8e75-7bd367bc5b5d |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid |
| SMILES (Canonical) | CC(=CCCC(C)(C1CC2=C(O1)C(=CC(=C2)C(=O)O)CC=C(C)C)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C1CC2=C(O1)C(=CC(=C2)C(=O)O)CC=C(C)C)O)C |
| InChI | InChI=1S/C22H30O4/c1-14(2)7-6-10-22(5,25)19-13-17-12-18(21(23)24)11-16(20(17)26-19)9-8-15(3)4/h7-8,11-12,19,25H,6,9-10,13H2,1-5H3,(H,23,24) |
| InChI Key | GZLIPAFSJXROEC-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.30 |
| 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid |
| 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid |
| 5-carboxy-2,3-dihydro-2-(1',5'-dimethyl-1'-hydroxy-4'-hexenyl)-7-(3''-methyl-2''-butenyl)benzofuran |
| SCHEMBL13425367 |
| ACon1_002027 |
| CHEBI:66427 |
| NCGC00179902-01 |
| BRD-A84851829-001-01-9 |
| Q27134987 |
| 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 | 94.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.13% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.74% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.67% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.11% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.61% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.13% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.34% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.79% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.64% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
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 seguinii |
| Myrsine umbellata |
| PubChem | 10383781 |
| LOTUS | LTS0218796 |
| wikiData | Q27134987 |