[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate
| Internal ID | e58b389f-66e7-4bd1-a769-5855998f39c6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters |
| IUPAC Name | [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H66O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,24,26,30,36H,7-13,16-23,25,27-29,31-32H2,1-6H3/b15-14-,33-24+,34-30+/t36-/m1/s1 |
| InChI Key | ZRSCNXSUFGOPHE-NEHZPRIOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H66O2 |
| Molecular Weight | 554.90 g/mol |
| Exact Mass | 554.50628134 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 14.00 |
| Atomic LogP (AlogP) | 12.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/46d46250-84c3-11ee-8442-11114277def4.jpg "2D Structure of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6960 | 69.60% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6731 | 67.31% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8305 | 83.05% |
| OATP1B3 inhibitior | + | 0.8223 | 82.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | + | 0.6317 | 63.17% |
| P-glycoprotein substrate | - | 0.5117 | 51.17% |
| CYP3A4 substrate | + | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8830 | 88.30% |
| CYP3A4 inhibition | - | 0.8487 | 84.87% |
| CYP2C9 inhibition | - | 0.8807 | 88.07% |
| CYP2C19 inhibition | - | 0.7576 | 75.76% |
| CYP2D6 inhibition | - | 0.8891 | 88.91% |
| CYP1A2 inhibition | - | 0.7442 | 74.42% |
| CYP2C8 inhibition | + | 0.6932 | 69.32% |
| CYP inhibitory promiscuity | - | 0.5215 | 52.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Warning | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9242 | 92.42% |
| Eye irritation | - | 0.8493 | 84.93% |
| Skin irritation | - | 0.6435 | 64.35% |
| Skin corrosion | - | 0.9955 | 99.55% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4315 | 43.15% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.6833 | 68.33% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5250 | 52.50% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6010 | 60.10% |
| Acute Oral Toxicity (c) | IV | 0.6306 | 63.06% |
| Estrogen receptor binding | + | 0.5433 | 54.33% |
| Androgen receptor binding | - | 0.6014 | 60.14% |
| Thyroid receptor binding | - | 0.5304 | 53.04% |
| Glucocorticoid receptor binding | + | 0.6048 | 60.48% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5364 | 53.64% |
| Honey bee toxicity | - | 0.8842 | 88.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8678 | 86.78% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.88% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.20% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.00% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.39% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.11% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.96% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.59% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.41% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.29% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.94% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.68% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.78% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.24% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.92% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.35% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.86% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 163083051 |
| LOTUS | LTS0182621 |
| wikiData | Q105382199 |