1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
| Internal ID | e61c02d6-5188-454e-adeb-ba6f3f5f3668 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)OC)O |
| SMILES (Isomeric) | CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)OC)O |
| InChI | InChI=1S/C26H32O12/c1-26(33)10-9-15-16(23(31)32)12-35-24(19(15)26)38-25-22(21(30)20(29)17(11-27)36-25)37-18(28)8-5-13-3-6-14(34-2)7-4-13/h3-8,12,15,17,19-22,24-25,27,29-30,33H,9-11H2,1-2H3,(H,31,32) |
| InChI Key | CGQHDMQVSGXNLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O12 |
| Molecular Weight | 536.50 g/mol |
| Exact Mass | 536.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9b220e60-85fc-11ee-9b7e-7f3ceac22b64.jpg "2D Structure of 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid")
| 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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.22% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.91% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.11% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.92% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.85% | 93.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.26% | 94.08% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.84% | 94.97% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.62% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.58% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.53% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.38% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.37% | 95.93% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.24% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.96% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.34% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.84% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.93% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.79% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.74% | 100.00% |
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 | 162908304 |
| LOTUS | LTS0216363 |
| wikiData | Q104958035 |