2-[(2R,4aR,5R,8S)-4a,8-dimethyl-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
| Internal ID | 25893e8a-bce9-41b3-9bf3-6ae87f949f94 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-[(2R,4aR,5R,8S)-4a,8-dimethyl-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC1CCC(C2(C1=CC(CC2)C(=C)C(=O)O)C)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]([C@]2(C1=C[C@@H](CC2)C(=C)C(=O)O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C21H32O8/c1-10-4-5-15(29-20-18(25)17(24)16(23)14(9-22)28-20)21(3)7-6-12(8-13(10)21)11(2)19(26)27/h8,10,12,14-18,20,22-25H,2,4-7,9H2,1,3H3,(H,26,27)/t10-,12+,14+,15+,16-,17-,18+,20-,21+/m0/s1 |
| InChI Key | AKZZXWNFVQXXFN-KLUCNVSCSA-N |
| Popularity | 1 reference 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 | 1.00 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,4aR,5R,8S)-4a,8-dimethyl-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bb1f3350-864e-11ee-aa6c-61001ecbf4e5.jpg "2D Structure of 2-[(2R,4aR,5R,8S)-4a,8-dimethyl-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.17% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.71% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.97% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
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.
| Laggera crispata |
| PubChem | 162940679 |
| LOTUS | LTS0071716 |
| wikiData | Q104913963 |