3,7-Dimethyl-6-octen-1-ylacetate
| Internal ID | f053c318-8eab-4017-bd6e-41d04f6d2550 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 5,9-dimethyldec-8-enoate |
| SMILES (Canonical) | CC(CCCC(=O)[O-])CCC=C(C)C |
| SMILES (Isomeric) | CC(CCCC(=O)[O-])CCC=C(C)C |
| InChI | InChI=1S/C12H22O2/c1-10(2)6-4-7-11(3)8-5-9-12(13)14/h6,11H,4-5,7-9H2,1-3H3,(H,13,14)/p-1 |
| InChI Key | SEKHAGCBKYMSBO-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C12H21O2- |
| Molecular Weight | 197.29 g/mol |
| Exact Mass | 197.154154908 g/mol |
| Topological Polar Surface Area (TPSA) | 40.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| AKOS024437622 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | + | 0.9375 | 93.75% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4531 | 45.31% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.8548 | 85.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7552 | 75.52% |
| P-glycoprotein inhibitior | - | 0.9754 | 97.54% |
| P-glycoprotein substrate | - | 0.8995 | 89.95% |
| CYP3A4 substrate | - | 0.5996 | 59.96% |
| CYP2C9 substrate | + | 0.6368 | 63.68% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.9525 | 95.25% |
| CYP2C9 inhibition | - | 0.8956 | 89.56% |
| CYP2C19 inhibition | - | 0.8977 | 89.77% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.6873 | 68.73% |
| CYP2C8 inhibition | - | 0.9886 | 98.86% |
| CYP inhibitory promiscuity | - | 0.8819 | 88.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6443 | 64.43% |
| Eye corrosion | + | 0.7059 | 70.59% |
| Eye irritation | + | 0.9515 | 95.15% |
| Skin irritation | + | 0.7425 | 74.25% |
| Skin corrosion | - | 0.9793 | 97.93% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6689 | 66.89% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6100 | 61.00% |
| skin sensitisation | - | 0.5575 | 55.75% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8646 | 86.46% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4921 | 49.21% |
| Acute Oral Toxicity (c) | III | 0.6819 | 68.19% |
| Estrogen receptor binding | - | 0.9526 | 95.26% |
| Androgen receptor binding | - | 0.9259 | 92.59% |
| Thyroid receptor binding | - | 0.7238 | 72.38% |
| Glucocorticoid receptor binding | - | 0.5618 | 56.18% |
| Aromatase binding | - | 0.9005 | 90.05% |
| PPAR gamma | - | 0.6201 | 62.01% |
| Honey bee toxicity | - | 0.9351 | 93.51% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.22% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.47% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.34% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.06% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.57% | 97.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.14% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.70% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.14% | 96.00% |
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compound!
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