methyl (1R,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | 9f8a57d3-0f18-45cf-8dce-3dffeab2e244 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1R,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC(=C)C2CCC(=C)C=C)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@]12CCC[C@@]([C@@H]1CCC(=C)[C@H]2CCC(=C)C=C)(C)C(=O)OC |
| InChI | InChI=1S/C21H32O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20-,21-/m1/s1 |
| InChI Key | FHQUKAJSXNCFAA-VURPSTOHSA-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 | 6.30 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.35% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.36% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.98% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.47% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.17% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.64% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.11% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.73% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.49% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.20% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.82% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.41% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.67% | 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.
| Nepeta tuberosa |
| PubChem | 162959987 |
| LOTUS | LTS0229623 |
| wikiData | Q104995423 |