2-Tridecylhexadec-2-enal
| Internal ID | 7d42ad37-ecd9-438c-8897-e16c7c07f388 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | 2-tridecylhexadec-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H56O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(28-30)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3 |
| InChI Key | QJYTWABGECOJNS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H56O |
| Molecular Weight | 420.80 g/mol |
| Exact Mass | 420.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 13.70 |
| Atomic LogP (AlogP) | 10.51 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.5338 | 53.38% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.3038 | 30.38% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7584 | 75.84% |
| P-glycoprotein inhibitior | - | 0.5544 | 55.44% |
| P-glycoprotein substrate | - | 0.9257 | 92.57% |
| CYP3A4 substrate | - | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.9778 | 97.78% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9464 | 94.64% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | + | 0.5225 | 52.25% |
| CYP2C8 inhibition | - | 0.8787 | 87.87% |
| CYP inhibitory promiscuity | - | 0.6469 | 64.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5861 | 58.61% |
| Eye corrosion | + | 0.8917 | 89.17% |
| Eye irritation | + | 0.9131 | 91.31% |
| Skin irritation | + | 0.8111 | 81.11% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4901 | 49.01% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5413 | 54.13% |
| skin sensitisation | + | 0.9652 | 96.52% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.4744 | 47.44% |
| Acute Oral Toxicity (c) | III | 0.8186 | 81.86% |
| Estrogen receptor binding | - | 0.4792 | 47.92% |
| Androgen receptor binding | - | 0.7664 | 76.64% |
| Thyroid receptor binding | + | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | - | 0.7451 | 74.51% |
| Aromatase binding | - | 0.6331 | 63.31% |
| PPAR gamma | + | 0.5621 | 56.21% |
| Honey bee toxicity | - | 0.9897 | 98.97% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8171 | 81.71% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.07% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.71% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.52% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.45% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.44% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.32% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.58% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.75% | 89.34% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.64% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163024038 |
| LOTUS | LTS0160662 |
| wikiData | Q105222977 |