Taveuniamide C
| Internal ID | 7d30cba5-e065-4a18-a59a-5a59e6eb016a |
| 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-10,10-dichloro-2-(6,6-dichlorohex-5-en-3-ynyl)dec-7-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H25Cl4NO3/c1-14(25)24-16(11-7-3-4-8-12-17(20)21)15(19(26)27-2)10-6-5-9-13-18(22)23/h4,8,13,15-17H,3,6-7,10-12H2,1-2H3,(H,24,25)/b8-4+ |
| InChI Key | FRBZGQKWERYAML-XBXARRHUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H25Cl4NO3 |
| Molecular Weight | 457.20 g/mol |
| Exact Mass | 457.055904 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| DTXSID101333916 |
| 758721-22-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.6632 | 66.32% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8192 | 81.92% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.7996 | 79.96% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8197 | 81.97% |
| P-glycoprotein inhibitior | + | 0.5772 | 57.72% |
| P-glycoprotein substrate | + | 0.5377 | 53.77% |
| CYP3A4 substrate | + | 0.6694 | 66.94% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| 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 | - | 0.5857 | 58.57% |
| 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 | - | 0.9768 | 97.68% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3725 | 37.25% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8288 | 82.88% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5424 | 54.24% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8305 | 83.05% |
| Acute Oral Toxicity (c) | III | 0.6390 | 63.90% |
| Estrogen receptor binding | + | 0.6108 | 61.08% |
| Androgen receptor binding | - | 0.5305 | 53.05% |
| Thyroid receptor binding | + | 0.5812 | 58.12% |
| Glucocorticoid receptor binding | + | 0.5882 | 58.82% |
| Aromatase binding | - | 0.5447 | 54.47% |
| PPAR gamma | - | 0.5900 | 59.00% |
| Honey bee toxicity | - | 0.6187 | 61.87% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.75% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.94% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.47% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.02% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.95% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.64% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.09% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.80% | 92.29% |
| CHEMBL240 | Q12809 | HERG | 84.57% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.53% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.01% | 100.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 82.98% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.33% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.23% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.08% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.47% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.81% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.39% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11363084 |
| LOTUS | LTS0207909 |
| wikiData | Q77569599 |