Taveuniamide E
| Internal ID | e5e84a81-43c9-4e84-8086-6719ddb84de0 |
| 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,2R,3R)-3-acetamido-10-chloro-2-(6,6-dichlorohex-5-en-3-ynyl)dec-9-en-7-ynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22Cl3NO3/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/h10,13-14,16-17H,4,7-8,11-12H2,1-2H3,(H,23,24)/b14-10+/t16-,17-/m1/s1 |
| InChI Key | VRCCZDSYIXKCQV-PNUWANSTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H22Cl3NO3 |
| Molecular Weight | 418.70 g/mol |
| Exact Mass | 417.066527 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| Methyl (E,2R,3R)-3-acetamido-10-chloro-2-(6,6-dichlorohex-5-en-3-ynyl)dec-9-en-7-ynoate |
| RefChem:187549 |
| 758721-24-3 |
| SCHEMBL29885343 |
| CHEBI:199086 |
| DTXSID201047796 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.5184 | 51.84% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8192 | 81.92% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8639 | 86.39% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8204 | 82.04% |
| P-glycoprotein inhibitior | - | 0.4342 | 43.42% |
| P-glycoprotein substrate | + | 0.5061 | 50.61% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 0.7923 | 79.23% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.7871 | 78.71% |
| CYP2C9 inhibition | - | 0.6618 | 66.18% |
| CYP2C19 inhibition | - | 0.6864 | 68.64% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.5272 | 52.72% |
| CYP2C8 inhibition | - | 0.5731 | 57.31% |
| CYP inhibitory promiscuity | - | 0.5473 | 54.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6995 | 69.95% |
| Carcinogenicity (trinary) | Non-required | 0.5252 | 52.52% |
| Eye corrosion | - | 0.9574 | 95.74% |
| Eye irritation | - | 0.9628 | 96.28% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8159 | 81.59% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.8288 | 82.88% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5424 | 54.24% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.9138 | 91.38% |
| Acute Oral Toxicity (c) | III | 0.6390 | 63.90% |
| Estrogen receptor binding | + | 0.7632 | 76.32% |
| Androgen receptor binding | - | 0.5274 | 52.74% |
| Thyroid receptor binding | + | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.6145 | 61.45% |
| Aromatase binding | - | 0.5433 | 54.33% |
| PPAR gamma | + | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.5171 | 51.71% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9523 | 95.23% |
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 | 95.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.15% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.04% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.33% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.40% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.84% | 92.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.58% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.98% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.71% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.55% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.02% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.09% | 96.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.55% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.88% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.56% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.45% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11154328 |
| LOTUS | LTS0140885 |
| wikiData | Q75064300 |