(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-octadecanoyloxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | b9f00f9f-f00b-41ba-923e-8dbf3a0ec6bf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters |
| IUPAC Name | (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-octadecanoyloxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H68O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-35(39)42-30-27-31(2)23-25-33-32(3)24-26-34-37(33,4)28-21-29-38(34,5)36(40)41/h31,33-34H,3,6-30H2,1-2,4-5H3,(H,40,41)/t31-,33-,34+,37+,38-/m0/s1 |
| InChI Key | KWEXFIYALSITBX-VWXQLRKASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H68O4 |
| Molecular Weight | 588.90 g/mol |
| Exact Mass | 588.51176065 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 13.90 |
| There are no found synonyms. |
![2D Structure of (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-octadecanoyloxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ece5e100-864a-11ee-9b11-f9487dd36c3a.jpg "2D Structure of (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-octadecanoyloxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid")
| 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 | 98.34% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.47% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.40% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.09% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.05% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.82% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.40% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.24% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.21% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.15% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.98% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.47% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.65% | 96.47% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.24% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.63% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.37% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.32% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.11% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.84% | 93.31% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.34% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.05% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.88% | 91.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.48% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.18% | 97.79% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.88% | 85.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.71% | 82.69% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.47% | 89.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.05% | 93.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.93% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.44% | 94.33% |
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 formosana |
| PubChem | 101987387 |
| LOTUS | LTS0240489 |
| wikiData | Q105146899 |