methyl (1R,4aR,5S,8S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylate
| Internal ID | 7fc2adad-1dfa-4e75-bdec-d851b2e2b798 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1R,4aR,5S,8S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC1=CC(C2C(C1CCC(C)(C=C)O)(CCCC2(C)C(=O)OC)C)OC3C(C(C(CO3)O)O)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@@H]2[C@@]([C@H]1CC[C@](C)(C=C)O)(CCC[C@@]2(C)C(=O)OC)C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O |
| InChI | InChI=1S/C26H42O8/c1-7-24(3,31)12-9-16-15(2)13-18(34-22-20(29)19(28)17(27)14-33-22)21-25(16,4)10-8-11-26(21,5)23(30)32-6/h7,13,16-22,27-29,31H,1,8-12,14H2,2-6H3/t16-,17+,18-,19-,20+,21+,22-,24-,25+,26+/m0/s1 |
| InChI Key | DXUKCHCHWXAYQM-ITBOGTOESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O8 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4aR,5S,8S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/59db4cd0-8506-11ee-a277-f37187c210b8.jpg "2D Structure of methyl (1R,4aR,5S,8S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-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 | 98.53% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.31% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.61% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.52% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.42% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.46% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.58% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.44% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.82% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.62% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.26% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.48% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.38% | 96.90% |
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.
| Gutierrezia sphaerocephala |
| PubChem | 163186334 |
| LOTUS | LTS0082676 |
| wikiData | Q104991197 |