4,5-Ditridecyl-octanedioic acid
| Internal ID | 8c090b56-d373-4ddf-9a8f-b61baec946b6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 4,5-di(tridecyl)octanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(27-29-33(35)36)32(28-30-34(37)38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3,(H,35,36)(H,37,38) |
| InChI Key | FCQPOZCWFUWFDD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H66O4 |
| Molecular Weight | 538.90 g/mol |
| Exact Mass | 538.49611058 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 14.50 |
| Atomic LogP (AlogP) | 11.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 31 |
| 4,5-di(tridecyl)octanedioic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | - | 0.7313 | 73.13% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7966 | 79.66% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9256 | 92.56% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5391 | 53.91% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.9244 | 92.44% |
| CYP3A4 substrate | - | 0.6436 | 64.36% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9136 | 91.36% |
| CYP2C9 inhibition | - | 0.9409 | 94.09% |
| CYP2C19 inhibition | - | 0.9748 | 97.48% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.6913 | 69.13% |
| CYP2C8 inhibition | - | 0.9856 | 98.56% |
| CYP inhibitory promiscuity | - | 0.9878 | 98.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7515 | 75.15% |
| Carcinogenicity (trinary) | Non-required | 0.7928 | 79.28% |
| Eye corrosion | + | 0.6654 | 66.54% |
| Eye irritation | + | 0.6286 | 62.86% |
| Skin irritation | - | 0.9275 | 92.75% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6769 | 67.69% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | - | 0.8831 | 88.31% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8611 | 86.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6715 | 67.15% |
| Acute Oral Toxicity (c) | III | 0.8375 | 83.75% |
| Estrogen receptor binding | - | 0.5729 | 57.29% |
| Androgen receptor binding | - | 0.5569 | 55.69% |
| Thyroid receptor binding | - | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | - | 0.5759 | 57.59% |
| Aromatase binding | - | 0.7659 | 76.59% |
| PPAR gamma | + | 0.5413 | 54.13% |
| Honey bee toxicity | - | 0.9906 | 99.06% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6860 | 68.60% |
| Fish aquatic toxicity | + | 0.9732 | 97.32% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.23% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.42% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.18% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.45% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.23% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.96% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.55% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.40% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.34% | 93.31% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.94% | 92.26% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.76% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.44% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.42% | 97.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.36% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.85% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.59% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.53% | 100.00% |
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 | 16078331 |
| LOTUS | LTS0005895 |
| wikiData | Q77511675 |