(2E)-2-Decene-4,6,8-triynedioic acid
| Internal ID | 03d550e3-f571-4ef1-a4fd-61313ae54c41 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E)-dec-2-en-4,6,8-triynedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H4O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h5,7H,(H,11,12)(H,13,14)/b7-5+ |
| InChI Key | QWDVMCKBEOAATM-FNORWQNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H4O4 |
| Molecular Weight | 188.14 g/mol |
| Exact Mass | 188.01095860 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8691 | 86.91% |
| Caco-2 | - | 0.7623 | 76.23% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7766 | 77.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | - | 0.9628 | 96.28% |
| P-glycoprotein substrate | - | 0.9506 | 95.06% |
| CYP3A4 substrate | - | 0.6486 | 64.86% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.9320 | 93.20% |
| CYP2C9 inhibition | - | 0.9100 | 91.00% |
| CYP2C19 inhibition | - | 0.9623 | 96.23% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.9391 | 93.91% |
| CYP2C8 inhibition | - | 0.9245 | 92.45% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6056 | 60.56% |
| Carcinogenicity (trinary) | Non-required | 0.6835 | 68.35% |
| Eye corrosion | + | 0.9413 | 94.13% |
| Eye irritation | + | 0.5704 | 57.04% |
| Skin irritation | + | 0.7620 | 76.20% |
| Skin corrosion | + | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8073 | 80.73% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5297 | 52.97% |
| skin sensitisation | + | 0.5598 | 55.98% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7012 | 70.12% |
| Acute Oral Toxicity (c) | III | 0.4119 | 41.19% |
| Estrogen receptor binding | - | 0.8740 | 87.40% |
| Androgen receptor binding | - | 0.7627 | 76.27% |
| Thyroid receptor binding | - | 0.7410 | 74.10% |
| Glucocorticoid receptor binding | - | 0.7795 | 77.95% |
| Aromatase binding | - | 0.7345 | 73.45% |
| PPAR gamma | - | 0.7750 | 77.50% |
| Honey bee toxicity | - | 0.7941 | 79.41% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8867 | 88.67% |
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| PubChem | 101412573 |
| LOTUS | LTS0234792 |
| wikiData | Q105229121 |