methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | a1fd22c0-d5ae-416d-941e-79681518bd04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(=CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)C=C |
| SMILES (Isomeric) | C/C(=C\C[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C)/C=C |
| 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/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18-,20-,21+/m1/s1 |
| InChI Key | WYJKGKPQXWDIQP-XFPKCUBTSA-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 | 6.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/08e3a090-8544-11ee-b7ea-a1fd970545b3.jpg "2D Structure of methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate")
| 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 | 96.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.96% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.64% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.24% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.04% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.50% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.68% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.61% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.14% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.02% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.36% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.09% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.80% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.64% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.63% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.18% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.32% | 97.50% |
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.
| PubChem | 5316024 |
| LOTUS | LTS0193829 |
| wikiData | Q105322312 |