Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
| Internal ID | 06768bf2-4935-421f-b41d-7b777a9595ac |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 3,7-dimethyloct-6-enyl hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3 |
| InChI Key | KNYRCCKTQMBSFP-UHFFFAOYSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C16H30O2 |
| Molecular Weight | 254.41 g/mol |
| Exact Mass | 254.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| Citronellyl caproate |
| 10580-25-3 |
| 3,7-dimethyloct-6-enyl hexanoate |
| Hexanoic acid, 3,7-dimethyl-6-octenyl ester |
| 3,7-dimethyloct-6-en-1-yl hexanoate |
| Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester |
| EINECS 234-175-1 |
| CITRONELLYLCAPROATE |
| SCHEMBL560301 |
| DTXSID10864291 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.9519 | 95.19% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5488 | 54.88% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6452 | 64.52% |
| P-glycoprotein inhibitior | - | 0.8914 | 89.14% |
| P-glycoprotein substrate | - | 0.8214 | 82.14% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.9267 | 92.67% |
| CYP2C9 inhibition | - | 0.9105 | 91.05% |
| CYP2C19 inhibition | - | 0.8736 | 87.36% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.6823 | 68.23% |
| CYP2C8 inhibition | - | 0.9398 | 93.98% |
| CYP inhibitory promiscuity | - | 0.6530 | 65.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.5336 | 53.36% |
| Eye corrosion | + | 0.7056 | 70.56% |
| Eye irritation | + | 0.8466 | 84.66% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9912 | 99.12% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4646 | 46.46% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6074 | 60.74% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5212 | 52.12% |
| Acute Oral Toxicity (c) | IV | 0.4928 | 49.28% |
| Estrogen receptor binding | - | 0.9027 | 90.27% |
| Androgen receptor binding | - | 0.8485 | 84.85% |
| Thyroid receptor binding | + | 0.5889 | 58.89% |
| Glucocorticoid receptor binding | - | 0.6350 | 63.50% |
| Aromatase binding | - | 0.8533 | 85.33% |
| PPAR gamma | - | 0.6612 | 66.12% |
| Honey bee toxicity | - | 0.9510 | 95.10% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5506 | 55.06% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.96% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.74% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.36% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.86% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.54% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.70% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.96% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.06% | 97.25% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.76% | 89.92% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.61% | 96.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.51% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.80% | 89.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.47% | 91.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.40% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.31% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.14% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.61% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.70% | 94.73% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.54% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.77% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.47% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.23% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.94% | 93.31% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.88% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.33% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.58% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.53% | 92.50% |
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 | 114416 |
| LOTUS | LTS0194598 |
| wikiData | Q67879811 |