methyl (1S,4aS,6S,7R,7aS)-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | 5350af78-31c6-47bc-bdb9-e450a0c93b47 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aS,6S,7R,7aS)-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C(=CCCC(C)(C=C)O)C |
| SMILES (Isomeric) | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C(=C/CCC(C)(C=C)O)/C |
| InChI | InChI=1S/C27H40O12/c1-6-27(4,34)9-7-8-13(2)23(32)37-17-10-15-16(24(33)35-5)12-36-25(19(15)14(17)3)39-26-22(31)21(30)20(29)18(11-28)38-26/h6,8,12,14-15,17-22,25-26,28-31,34H,1,7,9-11H2,2-5H3/b13-8+/t14-,15+,17-,18+,19+,20+,21-,22+,25-,26-,27?/m0/s1 |
| InChI Key | AZMKRMKMLKONRC-HCLJLRJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O12 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,6S,7R,7aS)-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b7798b80-8709-11ee-8456-6902825a7d59.jpg "2D Structure of methyl (1S,4aS,6S,7R,7aS)-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[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 | 98.56% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.41% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.81% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.97% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.33% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.25% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.01% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.34% | 97.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.91% | 90.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.68% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.50% | 96.90% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.29% | 91.24% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.10% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.80% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.92% | 91.07% |
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.
| Jasminum nervosum |
| Picconia excelsa |
| PubChem | 101708185 |
| LOTUS | LTS0060276 |
| wikiData | Q104921793 |