[6-[(4a,5,7-Trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate
| Internal ID | f0d8bbe3-e460-4844-9551-e48458607c7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [6-[(4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=CC=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=CC=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C24H30O11/c1-23(30)11-15(25)24(31)9-10-32-22(20(23)24)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)8-7-13-5-3-2-4-6-13/h2-10,14-15,17-22,25,27-31H,11-12H2,1H3 |
| InChI Key | KIYJOXJZHKKVBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O11 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of [6-[(4a,5,7-Trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1c22aba0-85df-11ee-85b3-95c2f8949007.jpg "2D Structure of [6-[(4a,5,7-Trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.54% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.00% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.48% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.85% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.60% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.60% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.81% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 86.29% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.60% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.12% | 94.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.60% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.23% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.16% | 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.
| Scrophularia ningpoensis |
| PubChem | 139600671 |
| LOTUS | LTS0101837 |
| wikiData | Q105141731 |