16-Oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid
| Internal ID | 5fd7d7a4-19cd-44f2-b4a2-33536568a49d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H,(H,18,19) |
| InChI Key | GIIWFUDWDOUFTE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O3 |
| Molecular Weight | 256.30 g/mol |
| Exact Mass | 256.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.6177 | 61.77% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7553 | 75.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9501 | 95.01% |
| OATP1B3 inhibitior | + | 0.9601 | 96.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6723 | 67.23% |
| P-glycoprotein inhibitior | - | 0.9680 | 96.80% |
| P-glycoprotein substrate | - | 0.9911 | 99.11% |
| CYP3A4 substrate | - | 0.7353 | 73.53% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8957 | 89.57% |
| CYP3A4 inhibition | - | 0.9696 | 96.96% |
| CYP2C9 inhibition | - | 0.9660 | 96.60% |
| CYP2C19 inhibition | - | 0.9816 | 98.16% |
| CYP2D6 inhibition | - | 0.9563 | 95.63% |
| CYP1A2 inhibition | - | 0.9646 | 96.46% |
| CYP2C8 inhibition | - | 0.9769 | 97.69% |
| CYP inhibitory promiscuity | - | 0.9920 | 99.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6756 | 67.56% |
| Carcinogenicity (trinary) | Non-required | 0.7076 | 70.76% |
| Eye corrosion | + | 0.9916 | 99.16% |
| Eye irritation | + | 0.9700 | 97.00% |
| Skin irritation | + | 0.9434 | 94.34% |
| Skin corrosion | + | 0.9466 | 94.66% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8628 | 86.28% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8902 | 89.02% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5483 | 54.83% |
| Acute Oral Toxicity (c) | III | 0.5477 | 54.77% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | - | 0.7431 | 74.31% |
| Thyroid receptor binding | - | 0.7729 | 77.29% |
| Glucocorticoid receptor binding | - | 0.6437 | 64.37% |
| Aromatase binding | + | 0.6436 | 64.36% |
| PPAR gamma | + | 0.7550 | 75.50% |
| Honey bee toxicity | - | 0.9285 | 92.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.7878 | 78.78% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 92035715 |
| LOTUS | LTS0097650 |
| wikiData | Q105009014 |