2-(1-Methoxy-1-oxohexadecan-2-yl)butanedioic acid
| Internal ID | 4a34aa1c-b24d-4694-a512-ae0b82e896bf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-(1-methoxy-1-oxohexadecan-2-yl)butanedioic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCC(C(CC(=O)O)C(=O)O)C(=O)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCC(C(CC(=O)O)C(=O)O)C(=O)OC |
| InChI | InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21(26)27-2)18(20(24)25)16-19(22)23/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25) |
| InChI Key | LGCPAGYPUFWEBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H38O6 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9361 | 93.61% |
| Caco-2 | - | 0.5687 | 56.87% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8334 | 83.34% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9408 | 94.08% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6216 | 62.16% |
| P-glycoprotein inhibitior | - | 0.6375 | 63.75% |
| P-glycoprotein substrate | - | 0.8152 | 81.52% |
| CYP3A4 substrate | - | 0.5121 | 51.21% |
| CYP2C9 substrate | + | 0.6464 | 64.64% |
| CYP2D6 substrate | - | 0.8955 | 89.55% |
| CYP3A4 inhibition | - | 0.9202 | 92.02% |
| CYP2C9 inhibition | - | 0.8989 | 89.89% |
| CYP2C19 inhibition | - | 0.9478 | 94.78% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.7469 | 74.69% |
| CYP2C8 inhibition | - | 0.9153 | 91.53% |
| CYP inhibitory promiscuity | - | 0.9695 | 96.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7515 | 75.15% |
| Carcinogenicity (trinary) | Non-required | 0.7830 | 78.30% |
| Eye corrosion | - | 0.6489 | 64.89% |
| Eye irritation | - | 0.5427 | 54.27% |
| Skin irritation | - | 0.9410 | 94.10% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4197 | 41.97% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6387 | 63.87% |
| skin sensitisation | - | 0.8486 | 84.86% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.8115 | 81.15% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5474 | 54.74% |
| Acute Oral Toxicity (c) | III | 0.7214 | 72.14% |
| Estrogen receptor binding | - | 0.4837 | 48.37% |
| Androgen receptor binding | + | 0.7492 | 74.92% |
| Thyroid receptor binding | - | 0.5477 | 54.77% |
| Glucocorticoid receptor binding | + | 0.6318 | 63.18% |
| Aromatase binding | - | 0.7984 | 79.84% |
| PPAR gamma | - | 0.5348 | 53.48% |
| Honey bee toxicity | - | 0.9700 | 97.00% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6053 | 60.53% |
| Fish aquatic toxicity | + | 0.9586 | 95.86% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.57% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.17% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.14% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.87% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.12% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.03% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.49% | 97.06% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.69% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.67% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.34% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.78% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.55% | 96.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.56% | 90.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.02% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.53% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.14% | 100.00% |
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 | 162932016 |
| LOTUS | LTS0069621 |
| wikiData | Q105151284 |