methyl (1S,4aR,7aR)-4a-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
| Internal ID | 8700bcdb-9d63-4222-8809-49eb843900bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aR,7aR)-4a-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1(CC=C2COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CO[C@H]([C@H]2[C@@]1(CC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C23H34O16/c1-34-19(32)9-7-36-20(39-22-18(31)16(29)14(27)11(5-25)38-22)12-8(2-3-23(9,12)33)6-35-21-17(30)15(28)13(26)10(4-24)37-21/h2,7,10-18,20-22,24-31,33H,3-6H2,1H3/t10-,11-,12+,13-,14-,15+,16+,17-,18-,20+,21-,22+,23+/m1/s1 |
| InChI Key | AKTHOIDCOGDWER-CCAZCNPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O16 |
| Molecular Weight | 566.50 g/mol |
| Exact Mass | 566.18468499 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | -4.50 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,7aR)-4a-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/462b7320-8617-11ee-b4d0-395d5cee1045.jpg "2D Structure of methyl (1S,4aR,7aR)-4a-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,7a-dihydro-1H-cyclopenta[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 | 98.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.98% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.21% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.50% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.91% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.18% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.55% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.32% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.81% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.52% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.48% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.39% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.22% | 94.00% |
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.
| Cryptomeria japonica |
| Cycas beddomei |
| Cycas revoluta |
| Libocedrus bidwillii |
| Selaginella uncinata |
| PubChem | 10325616 |
| LOTUS | LTS0189695 |
| wikiData | Q105135556 |