methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | 02e635cc-8c4f-43c7-93a3-ba3dccb0c160 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)CC=O |
| SMILES (Isomeric) | C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C)CC=O |
| InChI | InChI=1S/C21H34O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h14-15,17-18H,2,6-13H2,1,3-5H3/t15-,17-,18+,20+,21-/m0/s1 |
| InChI Key | WPQMVASLVXEISM-SQFBREILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5a744360-87b1-11ee-9750-0f02782f0111.jpg "2D Structure of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxopentyl]-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.41% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.43% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.62% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.86% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.60% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.64% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.76% | 97.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.63% | 93.67% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.96% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.79% | 82.69% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.40% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.22% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.56% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.53% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.35% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.05% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.58% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.06% | 100.00% |
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.
| Juniperus communis |
| Pinus elliottii |
| Pinus resinosa |
| PubChem | 162968952 |
| LOTUS | LTS0191006 |
| wikiData | Q105310136 |