AAL Toxin Td2
| Internal ID | 83132e09-15de-4aa8-b3cb-4d083239620b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-[2-(17-acetamido-5,14,16-trihydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H49NO10/c1-5-18(3)26(38-25(35)14-20(27(36)37)13-24(33)34)23(32)12-17(2)10-8-6-7-9-11-21(30)15-22(31)16-28-19(4)29/h17-18,20-23,26,30-32H,5-16H2,1-4H3,(H,28,29)(H,33,34)(H,36,37) |
| InChI Key | SHYASWXLCRZPLI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H49NO10 |
| Molecular Weight | 547.70 g/mol |
| Exact Mass | 547.33564676 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 22 |
| 176590-36-6 |
| 2-[2-(17-acetamido-5,14,16-trihydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5507 | 55.07% |
| Caco-2 | - | 0.8291 | 82.91% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8181 | 81.81% |
| OATP2B1 inhibitior | - | 0.5519 | 55.19% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4760 | 47.60% |
| P-glycoprotein inhibitior | + | 0.5870 | 58.70% |
| P-glycoprotein substrate | + | 0.5606 | 56.06% |
| CYP3A4 substrate | + | 0.6151 | 61.51% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.7135 | 71.35% |
| CYP2C9 inhibition | - | 0.7995 | 79.95% |
| CYP2C19 inhibition | - | 0.8234 | 82.34% |
| CYP2D6 inhibition | - | 0.8437 | 84.37% |
| CYP1A2 inhibition | - | 0.8365 | 83.65% |
| CYP2C8 inhibition | - | 0.7214 | 72.14% |
| CYP inhibitory promiscuity | - | 0.8855 | 88.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6873 | 68.73% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9099 | 90.99% |
| Skin irritation | - | 0.8758 | 87.58% |
| Skin corrosion | - | 0.9839 | 98.39% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3754 | 37.54% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6532 | 65.32% |
| skin sensitisation | - | 0.9147 | 91.47% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6289 | 62.89% |
| Acute Oral Toxicity (c) | III | 0.6298 | 62.98% |
| Estrogen receptor binding | + | 0.6756 | 67.56% |
| Androgen receptor binding | + | 0.5704 | 57.04% |
| Thyroid receptor binding | - | 0.5383 | 53.83% |
| Glucocorticoid receptor binding | + | 0.6071 | 60.71% |
| Aromatase binding | + | 0.5781 | 57.81% |
| PPAR gamma | - | 0.5402 | 54.02% |
| Honey bee toxicity | - | 0.8603 | 86.03% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6456 | 64.56% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.88% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.20% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.48% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.14% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.15% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.55% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.44% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.84% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.62% | 97.06% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.42% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.52% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.63% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.28% | 94.73% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.49% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.96% | 97.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.59% | 94.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.34% | 95.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.13% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.74% | 90.71% |
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 | 10392717 |
| LOTUS | LTS0160572 |
| wikiData | Q104197316 |