11-(Cyclopenten-1-yl)-11-oxo-undecanoic acid
| Internal ID | 55b8de82-14ed-4b65-b8c0-2907d92b3c0f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 11-(cyclopenten-1-yl)-11-oxoundecanoic acid |
| SMILES (Canonical) | C1CC=C(C1)C(=O)CCCCCCCCCC(=O)O |
| SMILES (Isomeric) | C1CC=C(C1)C(=O)CCCCCCCCCC(=O)O |
| InChI | InChI=1S/C16H26O3/c17-15(14-10-8-9-11-14)12-6-4-2-1-3-5-7-13-16(18)19/h10H,1-9,11-13H2,(H,18,19) |
| InChI Key | BTRMYWIRJSMBSF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26O3 |
| Molecular Weight | 266.38 g/mol |
| Exact Mass | 266.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| CHEMBL2204417 |
| 11-(cyclopenten-1-yl)-11-oxo-undecanoic acid |
| 11-(Cyclopent-1-en-1-yl)-11-oxoundecanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | - | 0.5352 | 53.52% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8681 | 86.81% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9321 | 93.21% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7070 | 70.70% |
| BSEP inhibitior | - | 0.5328 | 53.28% |
| P-glycoprotein inhibitior | - | 0.8547 | 85.47% |
| P-glycoprotein substrate | - | 0.9658 | 96.58% |
| CYP3A4 substrate | - | 0.6809 | 68.09% |
| CYP2C9 substrate | - | 0.7484 | 74.84% |
| CYP2D6 substrate | - | 0.8872 | 88.72% |
| CYP3A4 inhibition | - | 0.9556 | 95.56% |
| CYP2C9 inhibition | - | 0.9150 | 91.50% |
| CYP2C19 inhibition | - | 0.9213 | 92.13% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.8706 | 87.06% |
| CYP2C8 inhibition | - | 0.9460 | 94.60% |
| CYP inhibitory promiscuity | - | 0.9523 | 95.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8447 | 84.47% |
| Carcinogenicity (trinary) | Non-required | 0.6660 | 66.60% |
| Eye corrosion | - | 0.5559 | 55.59% |
| Eye irritation | + | 0.9816 | 98.16% |
| Skin irritation | + | 0.5589 | 55.89% |
| Skin corrosion | - | 0.8944 | 89.44% |
| Ames mutagenesis | - | 0.8570 | 85.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6536 | 65.36% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | + | 0.5446 | 54.46% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5583 | 55.83% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7491 | 74.91% |
| Acute Oral Toxicity (c) | III | 0.6528 | 65.28% |
| Estrogen receptor binding | - | 0.6602 | 66.02% |
| Androgen receptor binding | - | 0.8369 | 83.69% |
| Thyroid receptor binding | - | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | - | 0.6940 | 69.40% |
| Aromatase binding | - | 0.7937 | 79.37% |
| PPAR gamma | + | 0.7531 | 75.31% |
| Honey bee toxicity | - | 0.9782 | 97.82% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8538 | 85.38% |
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 | 95.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.11% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.22% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.18% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.22% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46214743 |
| LOTUS | LTS0049967 |
| wikiData | Q104945812 |