methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
| Internal ID | fac411b1-22b2-4cdf-9844-cbd4fd806b56 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CCC(C)CC(=O)OC)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H](C)CC(=O)OC)(CCCC2(C)C)C |
| InChI | InChI=1S/C21H36O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h9,15,17-18H,7-8,10-14H2,1-6H3/t15-,17-,18-,21+/m0/s1 |
| InChI Key | LWPPDVAQDDYKML-QUJKESNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O2 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.30 |
| (1S,betaS)-1,4,4aalpha,5,6,7,8,8a-Octahydro-beta,2,5,5,8abeta-pentamethyl-1beta-naphthalenepentanoic acid methyl est |
| methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate |
![2D Structure of methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ee564760-865c-11ee-adc9-8900d093e0fd.jpg "2D Structure of methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.20% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.89% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.38% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.12% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.24% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.99% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.53% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.51% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.41% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
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.
| Ageratina jocotepecana |
| Cistus symphytifolius |
| PubChem | 14264209 |
| LOTUS | LTS0177112 |
| wikiData | Q103815826 |