13,14-Dimethyloctacosanedioic acid
| Internal ID | 49178e5e-98f5-4715-96d9-5f4850d58026 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | 13,14-dimethyloctacosanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H58O4/c1-27(23-19-15-11-7-4-3-5-9-13-17-21-25-29(31)32)28(2)24-20-16-12-8-6-10-14-18-22-26-30(33)34/h27-28H,3-26H2,1-2H3,(H,31,32)(H,33,34) |
| InChI Key | BWSMSGXFEDFDNR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H58O4 |
| Molecular Weight | 482.80 g/mol |
| Exact Mass | 482.43351033 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 12.40 |
| Atomic LogP (AlogP) | 9.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 27 |
| 189820-37-9 |
| DTXSID50726905 |
| RefChem:78374 |
| 13,14-Dimethyloctacosanedioate |
| DTXCID90677649 |
| SCHEMBL12474992 |
| CHEBI:202564 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8786 | 87.86% |
| Caco-2 | - | 0.6965 | 69.65% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8215 | 82.15% |
| OATP2B1 inhibitior | - | 0.5691 | 56.91% |
| OATP1B1 inhibitior | + | 0.9568 | 95.68% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4636 | 46.36% |
| P-glycoprotein inhibitior | - | 0.5091 | 50.91% |
| P-glycoprotein substrate | - | 0.9511 | 95.11% |
| CYP3A4 substrate | - | 0.6957 | 69.57% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9394 | 93.94% |
| CYP2C9 inhibition | - | 0.9345 | 93.45% |
| CYP2C19 inhibition | - | 0.9771 | 97.71% |
| CYP2D6 inhibition | - | 0.9650 | 96.50% |
| CYP1A2 inhibition | - | 0.6669 | 66.69% |
| CYP2C8 inhibition | - | 0.9957 | 99.57% |
| CYP inhibitory promiscuity | - | 0.9891 | 98.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7615 | 76.15% |
| Carcinogenicity (trinary) | Non-required | 0.8004 | 80.04% |
| Eye corrosion | + | 0.6574 | 65.74% |
| Eye irritation | + | 0.5288 | 52.88% |
| Skin irritation | - | 0.9258 | 92.58% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4200 | 42.00% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | - | 0.8121 | 81.21% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7439 | 74.39% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4601 | 46.01% |
| Acute Oral Toxicity (c) | III | 0.7856 | 78.56% |
| Estrogen receptor binding | - | 0.5196 | 51.96% |
| Androgen receptor binding | - | 0.7796 | 77.96% |
| Thyroid receptor binding | - | 0.5089 | 50.89% |
| Glucocorticoid receptor binding | - | 0.5751 | 57.51% |
| Aromatase binding | - | 0.6072 | 60.72% |
| PPAR gamma | + | 0.5751 | 57.51% |
| Honey bee toxicity | - | 0.9897 | 98.97% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9642 | 96.42% |
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 | 96.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.82% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.37% | 83.82% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 90.09% | 92.26% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.33% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.09% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.03% | 93.56% |
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 | 57495473 |
| LOTUS | LTS0259724 |
| wikiData | Q77372116 |