Taveuniamide A
| Internal ID | 76ef90c2-af4a-463f-ab70-db5a48530e89 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | methyl (E)-3-acetamido-10-chloro-2-(6,6-dichlorohexyl)dec-9-en-7-ynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28Cl3NO3/c1-15(24)23-17(12-8-4-3-5-10-14-20)16(19(25)26-2)11-7-6-9-13-18(21)22/h10,14,16-18H,4,6-9,11-13H2,1-2H3,(H,23,24)/b14-10+ |
| InChI Key | GRLUPGAXRLOURI-GXDHUFHOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H28Cl3NO3 |
| Molecular Weight | 424.80 g/mol |
| Exact Mass | 423.113477 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| DTXSID601334995 |
| Methyl (9E)-3-acetamido-10-chloro-2-(6,6-dichlorohexyl)dec-9-en-7-ynoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.6310 | 63.10% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8254 | 82.54% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7726 | 77.26% |
| P-glycoprotein inhibitior | + | 0.5915 | 59.15% |
| P-glycoprotein substrate | - | 0.5054 | 50.54% |
| CYP3A4 substrate | + | 0.6584 | 65.84% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.8479 | 84.79% |
| CYP2C9 inhibition | - | 0.7600 | 76.00% |
| CYP2C19 inhibition | - | 0.7622 | 76.22% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.5436 | 54.36% |
| CYP2C8 inhibition | - | 0.6168 | 61.68% |
| CYP inhibitory promiscuity | - | 0.6086 | 60.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6995 | 69.95% |
| Carcinogenicity (trinary) | Non-required | 0.5549 | 55.49% |
| Eye corrosion | - | 0.9490 | 94.90% |
| Eye irritation | - | 0.9771 | 97.71% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8802 | 88.02% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5834 | 58.34% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5424 | 54.24% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.9239 | 92.39% |
| Acute Oral Toxicity (c) | III | 0.6906 | 69.06% |
| Estrogen receptor binding | + | 0.6754 | 67.54% |
| Androgen receptor binding | - | 0.5784 | 57.84% |
| Thyroid receptor binding | + | 0.5681 | 56.81% |
| Glucocorticoid receptor binding | + | 0.5983 | 59.83% |
| Aromatase binding | + | 0.5541 | 55.41% |
| PPAR gamma | - | 0.5088 | 50.88% |
| Honey bee toxicity | - | 0.5688 | 56.88% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5262 | 52.62% |
| Fish aquatic toxicity | + | 0.9271 | 92.71% |
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 | 97.37% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.02% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.28% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.82% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.47% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.91% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.70% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.35% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.08% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.12% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.55% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.34% | 94.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.60% | 96.25% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 85.53% | 97.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.14% | 94.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.52% | 92.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.59% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.10% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.50% | 91.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.42% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.28% | 92.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.31% | 95.50% |
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 | 11373634 |
| LOTUS | LTS0236568 |
| wikiData | Q77368435 |