Tetradeca-2,4,6,8,10,12-hexaenedial
| Internal ID | 23107661-1440-4649-806a-d24eb711941e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | tetradeca-2,4,6,8,10,12-hexaenedial |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1-14H |
| InChI Key | LSSFWUWIGASWGW-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H14O2 |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.8238 | 82.38% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5689 | 56.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9545 | 95.45% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7136 | 71.36% |
| P-glycoprotein inhibitior | - | 0.9681 | 96.81% |
| P-glycoprotein substrate | - | 0.9968 | 99.68% |
| CYP3A4 substrate | - | 0.7936 | 79.36% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.9726 | 97.26% |
| CYP2C9 inhibition | - | 0.9247 | 92.47% |
| CYP2C19 inhibition | - | 0.9381 | 93.81% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.8903 | 89.03% |
| CYP2C8 inhibition | - | 0.9947 | 99.47% |
| CYP inhibitory promiscuity | - | 0.9311 | 93.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7540 | 75.40% |
| Carcinogenicity (trinary) | Non-required | 0.6610 | 66.10% |
| Eye corrosion | + | 1.0000 | 100.00% |
| Eye irritation | + | 0.9878 | 98.78% |
| Skin irritation | + | 0.9552 | 95.52% |
| Skin corrosion | + | 0.9928 | 99.28% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7802 | 78.02% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | + | 0.9636 | 96.36% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7218 | 72.18% |
| Acute Oral Toxicity (c) | II | 0.5456 | 54.56% |
| Estrogen receptor binding | + | 0.6810 | 68.10% |
| Androgen receptor binding | - | 0.7655 | 76.55% |
| Thyroid receptor binding | - | 0.7682 | 76.82% |
| Glucocorticoid receptor binding | - | 0.7232 | 72.32% |
| Aromatase binding | + | 0.5878 | 58.78% |
| PPAR gamma | - | 0.5851 | 58.51% |
| Honey bee toxicity | - | 0.6726 | 67.26% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4315 | 43.15% |
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 | 159126 |
| LOTUS | LTS0272354 |
| wikiData | Q104171286 |