2-Octylpentanedioic acid
| Internal ID | 5f957078-3c48-4375-834b-db0dca98b596 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 2-octylpentanedioic acid |
| SMILES (Canonical) | CCCCCCCCC(CCC(=O)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCCCC(CCC(=O)O)C(=O)O |
| InChI | InChI=1S/C13H24O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) |
| InChI Key | AHZOIEGTARBHAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H24O4 |
| Molecular Weight | 244.33 g/mol |
| Exact Mass | 244.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| 59039-06-4 |
| SCHEMBL1134777 |
| DTXSID80560910 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9213 | 92.13% |
| Caco-2 | - | 0.6110 | 61.10% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8046 | 80.46% |
| OATP2B1 inhibitior | - | 0.8415 | 84.15% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8817 | 88.17% |
| P-glycoprotein inhibitior | - | 0.9686 | 96.86% |
| P-glycoprotein substrate | - | 0.9265 | 92.65% |
| CYP3A4 substrate | - | 0.6343 | 63.43% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9198 | 91.98% |
| CYP2C9 inhibition | - | 0.9354 | 93.54% |
| CYP2C19 inhibition | - | 0.9653 | 96.53% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | + | 0.5156 | 51.56% |
| CYP2C8 inhibition | - | 0.9742 | 97.42% |
| CYP inhibitory promiscuity | - | 0.9849 | 98.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8035 | 80.35% |
| Carcinogenicity (trinary) | Non-required | 0.7652 | 76.52% |
| Eye corrosion | + | 0.6139 | 61.39% |
| Eye irritation | + | 0.8174 | 81.74% |
| Skin irritation | - | 0.8298 | 82.98% |
| Skin corrosion | - | 0.8517 | 85.17% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5661 | 56.61% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7421 | 74.21% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8487 | 84.87% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6619 | 66.19% |
| Acute Oral Toxicity (c) | III | 0.5296 | 52.96% |
| Estrogen receptor binding | - | 0.6291 | 62.91% |
| Androgen receptor binding | - | 0.5644 | 56.44% |
| Thyroid receptor binding | - | 0.6433 | 64.33% |
| Glucocorticoid receptor binding | - | 0.5486 | 54.86% |
| Aromatase binding | - | 0.8145 | 81.45% |
| PPAR gamma | + | 0.5767 | 57.67% |
| Honey bee toxicity | - | 0.9905 | 99.05% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6460 | 64.60% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.77% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.60% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.88% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.76% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.46% | 92.08% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 88.55% | 92.26% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.38% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.19% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.89% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.73% | 97.25% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.77% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.49% | 91.81% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.12% | 85.94% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.64% | 97.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.57% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.50% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.43% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.79% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.15% | 96.95% |
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 | 14490403 |
| LOTUS | LTS0216347 |
| wikiData | Q82444551 |