2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
| Internal ID | 5660813e-592e-43c2-93c0-5bff64d3e471 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O8/c1-10(19(26)27)12-4-6-21(3)7-5-14(11(2)13(21)8-12)28-20-18(25)17(24)16(23)15(9-22)29-20/h12-18,20,22-25H,1-2,4-9H2,3H3,(H,26,27)/t12-,13+,14+,15-,16-,17+,18-,20-,21+/m1/s1 |
| InChI Key | XGBLAAVKNYADBQ-XBYPWPIDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O8 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dc20a460-866b-11ee-a328-ff4860a649ba.jpg "2D Structure of 2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.29% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.87% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.94% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.34% | 98.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.42% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.81% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.50% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.19% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
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.
| Centaurea hierapolitana |
| PubChem | 102595391 |
| LOTUS | LTS0201957 |
| wikiData | Q105327479 |