methyl (1S,4aS,6S,7R,7aS)-6-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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 | f6510321-dfd2-474c-a5b7-1cc6a9f1a53b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aS,6S,7R,7aS)-6-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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=CC4=CC(=C(C=C4)O)OC |
| 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\C4=CC(=C(C=C4)O)OC |
| InChI | InChI=1S/C27H34O13/c1-12-17(38-20(30)7-5-13-4-6-16(29)18(8-13)35-2)9-14-15(25(34)36-3)11-37-26(21(12)14)40-27-24(33)23(32)22(31)19(10-28)39-27/h4-8,11-12,14,17,19,21-24,26-29,31-33H,9-10H2,1-3H3/b7-5-/t12-,14+,17-,19+,21+,22+,23-,24+,26-,27-/m0/s1 |
| InChI Key | XOWVMKHUWDJUHZ-CHHYLKMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O13 |
| Molecular Weight | 566.50 g/mol |
| Exact Mass | 566.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,6S,7R,7aS)-6-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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/2023/11/77a012f0-85ae-11ee-8983-85d8d01992a2.jpg "2D Structure of methyl (1S,4aS,6S,7R,7aS)-6-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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 | 99.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.83% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.54% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.54% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.33% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.11% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.42% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.07% | 86.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.64% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.21% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.64% | 95.83% |
| CHEMBL3194 | P02766 | Transthyretin | 83.72% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.30% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.91% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.57% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.36% | 83.82% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.07% | 92.50% |
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.
| Lonicera morrowii |
| PubChem | 163191390 |
| LOTUS | LTS0150436 |
| wikiData | Q105337978 |