11-Chlorododeca-2,4,6,8,10-pentaenoic acid
| Internal ID | 0205a293-f798-4b9d-a48a-6be79f32372d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 11-chlorododeca-2,4,6,8,10-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H13ClO2/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H,1H3,(H,14,15) |
| InChI Key | XUUUHVRPNJADCG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H13ClO2 |
| Molecular Weight | 224.68 g/mol |
| Exact Mass | 224.0604073 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.9187 | 91.87% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6811 | 68.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9814 | 98.14% |
| P-glycoprotein substrate | - | 0.9721 | 97.21% |
| CYP3A4 substrate | - | 0.6105 | 61.05% |
| CYP2C9 substrate | - | 0.7746 | 77.46% |
| CYP2D6 substrate | - | 0.9102 | 91.02% |
| CYP3A4 inhibition | - | 0.9431 | 94.31% |
| CYP2C9 inhibition | - | 0.7928 | 79.28% |
| CYP2C19 inhibition | - | 0.8833 | 88.33% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.8229 | 82.29% |
| CYP2C8 inhibition | - | 0.9459 | 94.59% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7390 | 73.90% |
| Carcinogenicity (trinary) | Non-required | 0.5995 | 59.95% |
| Eye corrosion | + | 0.9937 | 99.37% |
| Eye irritation | + | 0.8094 | 80.94% |
| Skin irritation | + | 0.8960 | 89.60% |
| Skin corrosion | + | 0.9972 | 99.72% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8179 | 81.79% |
| Micronuclear | - | 0.7426 | 74.26% |
| Hepatotoxicity | + | 0.5913 | 59.13% |
| skin sensitisation | + | 0.5205 | 52.05% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8303 | 83.03% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7504 | 75.04% |
| Acute Oral Toxicity (c) | III | 0.6917 | 69.17% |
| Estrogen receptor binding | + | 0.6461 | 64.61% |
| Androgen receptor binding | - | 0.8607 | 86.07% |
| Thyroid receptor binding | - | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | - | 0.5477 | 54.77% |
| Aromatase binding | + | 0.5441 | 54.41% |
| PPAR gamma | + | 0.6545 | 65.45% |
| Honey bee toxicity | - | 0.8607 | 86.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8396 | 83.96% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.91% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.91% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.70% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.12% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.36% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75082785 |
| LOTUS | LTS0050386 |
| wikiData | Q105342606 |