methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
| Internal ID | 21207074-94fa-4c17-88cc-860d43f071ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC(C)CC(=O)OC |
| SMILES (Isomeric) | CC1=C([C@@]2(CCCC([C@H]2CC1)(C)C)C)CC[C@H](C)CC(=O)OC |
| 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/h15,18H,7-14H2,1-6H3/t15-,18+,21-/m0/s1 |
| InChI Key | YGWNSYBZXZHSJI-KLHJMIIUSA-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 | 6.00 |
| There are no found synonyms. |
![2D Structure of methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4e4d0920-8716-11ee-b8e5-65531683c7e6.jpg "2D Structure of methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.88% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.33% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.73% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.65% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.51% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.16% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.08% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.00% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.79% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.00% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.89% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.06% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.55% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.47% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.12% | 93.03% |
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.
| Eperua falcata |
| PubChem | 162855086 |
| LOTUS | LTS0150784 |
| wikiData | Q105348294 |