AAL Toxin TC1
| Internal ID | ae47b7e1-bf14-405e-856a-87c84d82093d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (2R)-2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | CCC(C)C(C(CC(C)CCCCCCCCC(CN)O)OC(=O)CC(CC(=O)O)C(=O)O)O |
| SMILES (Isomeric) | CC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H](CN)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)O |
| InChI | InChI=1S/C25H47NO8/c1-4-18(3)24(31)21(34-23(30)15-19(25(32)33)14-22(28)29)13-17(2)11-9-7-5-6-8-10-12-20(27)16-26/h17-21,24,27,31H,4-16,26H2,1-3H3,(H,28,29)(H,32,33)/t17-,18+,19+,20-,21-,24+/m0/s1 |
| InChI Key | YZFDWMLFJPNPJS-OAMJZWGLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H47NO8 |
| Molecular Weight | 489.60 g/mol |
| Exact Mass | 489.33016746 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 21 |
| (2R)-2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid |
| (2R)-2-(2-((3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl)oxy-2-oxoethyl)butanedioic acid |
| RefChem:108440 |
| CHEBI:203070 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7190 | 71.90% |
| Caco-2 | - | 0.7984 | 79.84% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6693 | 66.93% |
| OATP2B1 inhibitior | - | 0.5574 | 55.74% |
| OATP1B1 inhibitior | + | 0.8843 | 88.43% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5367 | 53.67% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6091 | 60.91% |
| CYP3A4 substrate | + | 0.5594 | 55.94% |
| CYP2C9 substrate | - | 0.5982 | 59.82% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | - | 0.5826 | 58.26% |
| CYP2C9 inhibition | - | 0.8582 | 85.82% |
| CYP2C19 inhibition | - | 0.8431 | 84.31% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.7464 | 74.64% |
| CYP2C8 inhibition | - | 0.6931 | 69.31% |
| CYP inhibitory promiscuity | - | 0.9593 | 95.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6984 | 69.84% |
| Eye corrosion | - | 0.9716 | 97.16% |
| Eye irritation | - | 0.8850 | 88.50% |
| Skin irritation | - | 0.8862 | 88.62% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5500 | 55.00% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5180 | 51.80% |
| skin sensitisation | - | 0.8362 | 83.62% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6675 | 66.75% |
| Acute Oral Toxicity (c) | III | 0.6575 | 65.75% |
| Estrogen receptor binding | + | 0.6739 | 67.39% |
| Androgen receptor binding | + | 0.5518 | 55.18% |
| Thyroid receptor binding | - | 0.5559 | 55.59% |
| Glucocorticoid receptor binding | + | 0.6967 | 69.67% |
| Aromatase binding | - | 0.5562 | 55.62% |
| PPAR gamma | - | 0.5298 | 52.98% |
| Honey bee toxicity | - | 0.9191 | 91.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6707 | 67.07% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.26% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.15% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.73% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.62% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.15% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.99% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.68% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.36% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.60% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.46% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.67% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.85% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.42% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.11% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.79% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.61% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.09% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584751 |
| LOTUS | LTS0103968 |
| wikiData | Q77375167 |