10-Hydroxydec-8-en-2,4,6-triynoic acid
| Internal ID | 7aba16aa-9549-4f83-a088-546ed25e0173 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 10-hydroxydec-8-en-2,4,6-triynoic acid |
| SMILES (Canonical) | C(C=CC#CC#CC#CC(=O)O)O |
| SMILES (Isomeric) | C(C=CC#CC#CC#CC(=O)O)O |
| InChI | InChI=1S/C10H6O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,9H2,(H,12,13) |
| InChI Key | OACVFXANOMMFLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H6O3 |
| Molecular Weight | 174.15 g/mol |
| Exact Mass | 174.031694049 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -0.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | - | 0.8704 | 87.04% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7063 | 70.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8604 | 86.04% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9284 | 92.84% |
| P-glycoprotein inhibitior | - | 0.9678 | 96.78% |
| P-glycoprotein substrate | - | 0.9414 | 94.14% |
| CYP3A4 substrate | - | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.9290 | 92.90% |
| CYP2C9 inhibition | - | 0.9144 | 91.44% |
| CYP2C19 inhibition | - | 0.9378 | 93.78% |
| CYP2D6 inhibition | - | 0.9650 | 96.50% |
| CYP1A2 inhibition | - | 0.8786 | 87.86% |
| CYP2C8 inhibition | - | 0.9457 | 94.57% |
| CYP inhibitory promiscuity | - | 0.9254 | 92.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5134 | 51.34% |
| Carcinogenicity (trinary) | Non-required | 0.7151 | 71.51% |
| Eye corrosion | + | 0.9390 | 93.90% |
| Eye irritation | - | 0.8038 | 80.38% |
| Skin irritation | + | 0.8330 | 83.30% |
| Skin corrosion | + | 0.9803 | 98.03% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7838 | 78.38% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6203 | 62.03% |
| skin sensitisation | - | 0.6333 | 63.33% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6494 | 64.94% |
| Acute Oral Toxicity (c) | II | 0.4754 | 47.54% |
| Estrogen receptor binding | - | 0.8615 | 86.15% |
| Androgen receptor binding | - | 0.7838 | 78.38% |
| Thyroid receptor binding | - | 0.7264 | 72.64% |
| Glucocorticoid receptor binding | - | 0.7446 | 74.46% |
| Aromatase binding | - | 0.6182 | 61.82% |
| PPAR gamma | - | 0.7224 | 72.24% |
| Honey bee toxicity | - | 0.8802 | 88.02% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.3945 | 39.45% |
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 | 85.30% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.73% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.44% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73719284 |
| LOTUS | LTS0034640 |
| wikiData | Q105188621 |