Tagetitoxin
| Internal ID | fd439a2c-db3f-4e49-9cb2-1ede5ef7b273 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | (1R,4R,5R,6R,7S,8R)-6-acetyloxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1 |
| InChI Key | UVAAUIDYGIWLMB-HGNFPZBQSA-N |
| Popularity | 46 references in papers |
| Molecular Formula | C11H17N2O11PS |
| Molecular Weight | 416.30 g/mol |
| Exact Mass | 416.02906753 g/mol |
| Topological Polar Surface Area (TPSA) | 254.00 Ų |
| XlogP | -6.90 |
| Atomic LogP (AlogP) | -3.13 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| DTXSID20868987 |
| RefChem:890234 |
| DTXCID001511068 |
| (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-1-CARBOXYLIC ACID |
| SCHEMBL29420685 |
| DB04788 |
| NS00070814 |
| (1R,4R,5R,6R,7S,8R)-6-(acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (non-preferred name) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8707 | 87.07% |
| Caco-2 | - | 0.8930 | 89.30% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5785 | 57.85% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9317 | 93.17% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9697 | 96.97% |
| P-glycoprotein inhibitior | - | 0.7502 | 75.02% |
| P-glycoprotein substrate | - | 0.6256 | 62.56% |
| CYP3A4 substrate | + | 0.6013 | 60.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.8920 | 89.20% |
| CYP2C9 inhibition | - | 0.8173 | 81.73% |
| CYP2C19 inhibition | - | 0.7930 | 79.30% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.7787 | 77.87% |
| CYP2C8 inhibition | - | 0.7314 | 73.14% |
| CYP inhibitory promiscuity | - | 0.9468 | 94.68% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5824 | 58.24% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9625 | 96.25% |
| Skin irritation | - | 0.7741 | 77.41% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5136 | 51.36% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7688 | 76.88% |
| Acute Oral Toxicity (c) | III | 0.5157 | 51.57% |
| Estrogen receptor binding | + | 0.7824 | 78.24% |
| Androgen receptor binding | - | 0.5175 | 51.75% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | - | 0.4782 | 47.82% |
| Aromatase binding | + | 0.5719 | 57.19% |
| PPAR gamma | + | 0.7097 | 70.97% |
| Honey bee toxicity | - | 0.7387 | 73.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6558 | 65.58% |
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 | 98.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.50% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.73% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.90% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.26% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.24% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.61% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.46% | 100.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.67% | 95.52% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.99% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.30% | 81.11% |
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 | 5327077 |
| LOTUS | LTS0259813 |
| wikiData | Q76304007 |