[(1S,4aS,5R,7aR)-5-hydroxy-1,4a-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | e142425e-cb1e-41cf-84a0-3934639f990a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [(1S,4aS,5R,7aR)-5-hydroxy-1,4a-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O17/c31-10-16-21(36)23(38)25(40)28(44-16)46-27-20-14(12-43-19(35)6-3-13-1-4-15(33)5-2-13)9-18(34)30(20,7-8-42-27)47-29-26(41)24(39)22(37)17(11-32)45-29/h1-9,16-18,20-29,31-34,36-41H,10-12H2/b6-3+/t16-,17-,18-,20+,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | ZHZZZCLJEYGVSR-CSUIGCQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O17 |
| Molecular Weight | 670.60 g/mol |
| Exact Mass | 670.21089974 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | -3.40 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,5R,7aR)-5-hydroxy-1,4a-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/729d7b80-8212-11ee-bd96-bd86ba997e7f.jpg "2D Structure of [(1S,4aS,5R,7aR)-5-hydroxy-1,4a-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.89% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.91% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.24% | 95.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.17% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.75% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.28% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.16% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 86.67% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.32% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.24% | 91.49% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 83.26% | 88.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.07% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.01% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.28% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.05% | 85.00% |
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.
| Sideritis lanata |
| PubChem | 163194928 |
| LOTUS | LTS0092726 |
| wikiData | Q105376206 |