5-(6-Methoxycarbonyl-1,10-dimethyl-7-methylidenecyclodeca-3,5-dien-1-yl)-3-methylpentanoic acid
| Internal ID | e29f1207-7d6f-4e68-b517-a972544306c0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 5-(6-methoxycarbonyl-1,10-dimethyl-7-methylidenecyclodeca-3,5-dien-1-yl)-3-methylpentanoic acid |
| SMILES (Canonical) | CC1CCC(=C)C(=CC=CCC1(C)CCC(C)CC(=O)O)C(=O)OC |
| SMILES (Isomeric) | CC1CCC(=C)C(=CC=CCC1(C)CCC(C)CC(=O)O)C(=O)OC |
| InChI | InChI=1S/C21H32O4/c1-15(14-19(22)23)11-13-21(4)12-7-6-8-18(20(24)25-5)16(2)9-10-17(21)3/h6-8,15,17H,2,9-14H2,1,3-5H3,(H,22,23) |
| InChI Key | OJNZPILJVMGXRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9635 | 96.35% |
| Caco-2 | + | 0.6489 | 64.89% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7265 | 72.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8854 | 88.54% |
| OATP1B3 inhibitior | + | 0.8693 | 86.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.6283 | 62.83% |
| P-glycoprotein inhibitior | - | 0.6018 | 60.18% |
| P-glycoprotein substrate | - | 0.5748 | 57.48% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 0.7760 | 77.60% |
| CYP2D6 substrate | - | 0.9198 | 91.98% |
| CYP3A4 inhibition | - | 0.6931 | 69.31% |
| CYP2C9 inhibition | - | 0.8648 | 86.48% |
| CYP2C19 inhibition | - | 0.8918 | 89.18% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.7574 | 75.74% |
| CYP2C8 inhibition | - | 0.7111 | 71.11% |
| CYP inhibitory promiscuity | - | 0.9285 | 92.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.7428 | 74.28% |
| Eye corrosion | - | 0.9642 | 96.42% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.5396 | 53.96% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8744 | 87.44% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.5378 | 53.78% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5719 | 57.19% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7303 | 73.03% |
| Acute Oral Toxicity (c) | III | 0.7041 | 70.41% |
| Estrogen receptor binding | + | 0.6929 | 69.29% |
| Androgen receptor binding | - | 0.6790 | 67.90% |
| Thyroid receptor binding | + | 0.6674 | 66.74% |
| Glucocorticoid receptor binding | + | 0.5998 | 59.98% |
| Aromatase binding | + | 0.6958 | 69.58% |
| PPAR gamma | + | 0.6261 | 62.61% |
| Honey bee toxicity | - | 0.8408 | 84.08% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.00% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.42% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.12% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.28% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.25% | 94.45% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.15% | 97.06% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.26% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.97% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.55% | 97.09% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.36% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.67% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.47% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85152756 |
| LOTUS | LTS0176602 |
| wikiData | Q105193166 |