methyl (E)-5-[(1aS,3aR,4S,7aS,7bR)-3a,7b-dimethyl-5-methylidene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylpent-2-enoate
| Internal ID | efb995eb-baee-4b8b-a064-9772488a5641 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (E)-5-[(1aS,3aR,4S,7aS,7bR)-3a,7b-dimethyl-5-methylidene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylpent-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC)CCC1C(=C)CCC2C1(CCC3C2(C3)C)C |
| SMILES (Isomeric) | C/C(=C\C(=O)OC)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H]3[C@]2(C3)C)C |
| InChI | InChI=1S/C21H32O2/c1-14(12-19(22)23-5)6-8-17-15(2)7-9-18-20(17,3)11-10-16-13-21(16,18)4/h12,16-18H,2,6-11,13H2,1,3-5H3/b14-12+/t16-,17-,18+,20+,21+/m0/s1 |
| InChI Key | KAVIMIJQPMSPSK-NQGMDDLMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O2 |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of methyl (E)-5-[(1aS,3aR,4S,7aS,7bR)-3a,7b-dimethyl-5-methylidene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/027ac020-849c-11ee-a3a6-136e2b12e7ed.jpg "2D Structure of methyl (E)-5-[(1aS,3aR,4S,7aS,7bR)-3a,7b-dimethyl-5-methylidene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylpent-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.45% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.03% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.35% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.66% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.29% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.75% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.55% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.81% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.39% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.18% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.84% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.68% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.32% | 98.95% |
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.
| Pinus strobus |
| PubChem | 10734220 |
| LOTUS | LTS0250799 |
| wikiData | Q105138001 |