[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate
| Internal ID | 966502a1-3d7b-4f3b-ab14-0b59e05ad6d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate |
| SMILES (Canonical) | CC1CN(CC2C1CC(C2C)OC(=O)C(=CCCC(C)CCO)C)C |
| SMILES (Isomeric) | C[C@H]1CN(C[C@@H]2[C@H]1C[C@H]([C@H]2C)OC(=O)/C(=C/CC[C@H](C)CCO)/C)C |
| InChI | InChI=1S/C21H37NO3/c1-14(9-10-23)7-6-8-15(2)21(24)25-20-11-18-16(3)12-22(5)13-19(18)17(20)4/h8,14,16-20,23H,6-7,9-13H2,1-5H3/b15-8+/t14-,16-,17-,18-,19-,20+/m0/s1 |
| InChI Key | YRZCHFOUTWAZDC-KPYLDMOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H37NO3 |
| Molecular Weight | 351.50 g/mol |
| Exact Mass | 351.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/eb81c310-85c9-11ee-b23b-01f1ed699f36.jpg "2D Structure of [(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.98% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.31% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.79% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.61% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.88% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.56% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.87% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.39% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.41% | 90.17% |
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.
| Incarvillea sinensis |
| PubChem | 163028599 |
| LOTUS | LTS0089227 |
| wikiData | Q105359453 |