methyl 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
| Internal ID | 52e1cb54-93c9-406d-9780-2c74b7784798 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=CC=C4)O |
| SMILES (Isomeric) | CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=CC=C4)O |
| InChI | InChI=1S/C26H32O11/c1-26(32)11-10-15-16(23(31)33-2)13-34-24(19(15)26)37-25-22(21(30)20(29)17(12-27)35-25)36-18(28)9-8-14-6-4-3-5-7-14/h3-9,13,15,17,19-22,24-25,27,29-30,32H,10-12H2,1-2H3 |
| InChI Key | SJBXTBSLCWEDAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O11 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of methyl 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3cdeddc0-84d8-11ee-8857-8fd1f0abdc61.jpg "2D Structure of methyl 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate")
| 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 | 98.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.03% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.58% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.11% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.81% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.42% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.39% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.64% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.54% | 95.83% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.41% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.44% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.73% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.19% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.98% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.94% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.97% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.41% | 94.62% |
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.
| Avicennia marina |
| PubChem | 162865531 |
| LOTUS | LTS0028387 |
| wikiData | Q105254188 |