7-[(3-Hydroxy-5-phenylpent-4-enoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
| Internal ID | 933ee420-d0d6-4ea2-87ab-0a725f7ed0c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 7-[(3-hydroxy-5-phenylpent-4-enoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)COC(=O)CC(C=CC4=CC=CC=C4)O |
| SMILES (Isomeric) | C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)COC(=O)CC(C=CC4=CC=CC=C4)O |
| InChI | InChI=1S/C27H32O12/c28-11-19-22(31)23(32)24(33)27(38-19)39-26-21-15(7-9-17(21)18(13-37-26)25(34)35)12-36-20(30)10-16(29)8-6-14-4-2-1-3-5-14/h1-8,13,16-17,19,21-24,26-29,31-33H,9-12H2,(H,34,35) |
| InChI Key | UNWQLXACHOFSIS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O12 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 7-[(3-Hydroxy-5-phenylpent-4-enoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d3fa3810-85eb-11ee-b45c-09373b1f0af4.jpg "2D Structure of 7-[(3-Hydroxy-5-phenylpent-4-enoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.42% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.02% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.86% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.04% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.83% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.54% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.46% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.44% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.08% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.57% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.58% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.81% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.25% | 89.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.19% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.94% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.83% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.66% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.08% | 93.56% |
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 | 162944402 |
| LOTUS | LTS0026907 |
| wikiData | Q105276179 |