Tridecanedial
| Internal ID | 9a1976c8-3f62-4bc2-8e69-520f513ab514 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | tridecanedial |
| SMILES (Canonical) | C(CCCCCC=O)CCCCCC=O |
| SMILES (Isomeric) | C(CCCCCC=O)CCCCCC=O |
| InChI | InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2 |
| InChI Key | LUUDAJQADHSYHX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H24O2 |
| Molecular Weight | 212.33 g/mol |
| Exact Mass | 212.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| DTXSID50873105 |
| 63521-76-6 |
| RefChem:386063 |
| DTXCID60820600 |
| LUUDAJQADHSYHX-UHFFFAOYSA-N |
| SCHEMBL2155118 |
| SCHEMBL2155121 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.6817 | 68.17% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7021 | 70.21% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9511 | 95.11% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6544 | 65.44% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.9803 | 98.03% |
| CYP3A4 substrate | - | 0.7431 | 74.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7350 | 73.50% |
| CYP3A4 inhibition | - | 0.9669 | 96.69% |
| CYP2C9 inhibition | - | 0.8471 | 84.71% |
| CYP2C19 inhibition | - | 0.9439 | 94.39% |
| CYP2D6 inhibition | - | 0.9660 | 96.60% |
| CYP1A2 inhibition | - | 0.7319 | 73.19% |
| CYP2C8 inhibition | - | 0.9918 | 99.18% |
| CYP inhibitory promiscuity | - | 0.9295 | 92.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5643 | 56.43% |
| Carcinogenicity (trinary) | Non-required | 0.7432 | 74.32% |
| Eye corrosion | + | 1.0000 | 100.00% |
| Eye irritation | + | 0.9876 | 98.76% |
| Skin irritation | + | 0.7935 | 79.35% |
| Skin corrosion | + | 0.6992 | 69.92% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6612 | 66.12% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6467 | 64.67% |
| skin sensitisation | + | 0.6886 | 68.86% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9320 | 93.20% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6287 | 62.87% |
| Acute Oral Toxicity (c) | II | 0.5821 | 58.21% |
| Estrogen receptor binding | - | 0.6984 | 69.84% |
| Androgen receptor binding | - | 0.8730 | 87.30% |
| Thyroid receptor binding | + | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | - | 0.7804 | 78.04% |
| Aromatase binding | - | 0.6429 | 64.29% |
| PPAR gamma | + | 0.6097 | 60.97% |
| Honey bee toxicity | - | 0.8900 | 89.00% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5664 | 56.64% |
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 |
|---|---|---|---|---|
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 87.22% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.30% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.93% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.46% | 96.09% |
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