Taveuniamide B
| Internal ID | 6f975cbe-6318-4fb1-ad09-f7d5d591837e |
| 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 3-acetamido-10,10-dichloro-2-(6,6-dichlorohexyl)dec-9-en-7-ynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27Cl4NO3/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/h12,15-16,18H,3,5-7,9-11,13H2,1-2H3,(H,24,25) |
| InChI Key | CBOOGDUIMZVPJV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H27Cl4NO3 |
| Molecular Weight | 459.20 g/mol |
| Exact Mass | 459.071554 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| Methyl 3-acetamido-10,10-dichloro-2-(6,6-dichlorohexyl)dec-9-en-7-ynoate |
| RefChem:187546 |
| 758721-21-0 |
| CHEBI:206047 |
| DTXSID601046807 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.6162 | 61.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8192 | 81.92% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8813 | 88.13% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8072 | 80.72% |
| P-glycoprotein inhibitior | - | 0.4355 | 43.55% |
| P-glycoprotein substrate | + | 0.5532 | 55.32% |
| CYP3A4 substrate | + | 0.6626 | 66.26% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| 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 | - | 0.6149 | 61.49% |
| 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 | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8000 | 80.00% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8288 | 82.88% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5424 | 54.24% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8961 | 89.61% |
| Acute Oral Toxicity (c) | III | 0.6390 | 63.90% |
| Estrogen receptor binding | + | 0.6832 | 68.32% |
| Androgen receptor binding | - | 0.5185 | 51.85% |
| Thyroid receptor binding | + | 0.5706 | 57.06% |
| Glucocorticoid receptor binding | + | 0.5853 | 58.53% |
| Aromatase binding | + | 0.5566 | 55.66% |
| PPAR gamma | - | 0.5659 | 56.59% |
| Honey bee toxicity | - | 0.6138 | 61.38% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5224 | 52.24% |
| 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 | 96.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.51% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.38% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.53% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.27% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.26% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.65% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 86.73% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.79% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.76% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.53% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.68% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.06% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.96% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.73% | 94.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.80% | 92.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.61% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.28% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11224933 |
| LOTUS | LTS0214792 |
| wikiData | Q104952562 |