9-Oxodeca-3,5,7-trienoic acid
| Internal ID | 486d7923-cd42-466d-b377-317f08dc418c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 9-oxodeca-3,5,7-trienoic acid |
| SMILES (Canonical) | CC(=O)C=CC=CC=CCC(=O)O |
| SMILES (Isomeric) | CC(=O)C=CC=CC=CCC(=O)O |
| InChI | InChI=1S/C10H12O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2-7H,8H2,1H3,(H,12,13) |
| InChI Key | XLCROZPQTTVQIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9800 | 98.00% |
| Caco-2 | + | 0.7260 | 72.60% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8245 | 82.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7736 | 77.36% |
| P-glycoprotein inhibitior | - | 0.9905 | 99.05% |
| P-glycoprotein substrate | - | 0.9847 | 98.47% |
| CYP3A4 substrate | - | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.9535 | 95.35% |
| CYP2C9 inhibition | - | 0.9690 | 96.90% |
| CYP2C19 inhibition | - | 0.9644 | 96.44% |
| CYP2D6 inhibition | - | 0.9687 | 96.87% |
| CYP1A2 inhibition | - | 0.9618 | 96.18% |
| CYP2C8 inhibition | - | 0.9749 | 97.49% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5038 | 50.38% |
| Carcinogenicity (trinary) | Non-required | 0.7610 | 76.10% |
| Eye corrosion | + | 0.9819 | 98.19% |
| Eye irritation | + | 0.8670 | 86.70% |
| Skin irritation | + | 0.8972 | 89.72% |
| Skin corrosion | + | 0.9895 | 98.95% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8693 | 86.93% |
| Micronuclear | - | 0.7467 | 74.67% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6220 | 62.20% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5952 | 59.52% |
| Acute Oral Toxicity (c) | III | 0.8426 | 84.26% |
| Estrogen receptor binding | - | 0.9130 | 91.30% |
| Androgen receptor binding | - | 0.8364 | 83.64% |
| Thyroid receptor binding | - | 0.8858 | 88.58% |
| Glucocorticoid receptor binding | - | 0.5779 | 57.79% |
| Aromatase binding | - | 0.6482 | 64.82% |
| PPAR gamma | - | 0.7350 | 73.50% |
| Honey bee toxicity | - | 0.9652 | 96.52% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.6196 | 61.96% |
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 | 91.30% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.62% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.05% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.49% | 99.17% |
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 | 163192312 |
| LOTUS | LTS0161701 |
| wikiData | Q105329889 |