Tan-1496 C
| Internal ID | b368ef61-0486-4ac9-bb1e-057f8cfdedca |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [(1R,3S,4S,5R,5'R,7R,10R)-3-acetyloxy-10-(hydroxymethyl)-4',4',5',15-tetramethyl-3',9,14-trioxospiro[11,12,13-trithia-8,15-diazatetracyclo[8.3.2.01,8.03,7]pentadecane-5,2'-oxolane]-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28N2O9S3/c1-10-18(4,5)14(28)19(32-10)7-13-20(33-12(3)27,15(19)31-11(2)26)8-21-16(29)23(6)22(9-25,35-36-34-21)17(30)24(13)21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1 |
| InChI Key | MGCIFJUWYBXMLR-FWVPEBJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28N2O9S3 |
| Molecular Weight | 560.70 g/mol |
| Exact Mass | 560.09569400 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| [(1R,3S,4S,5R,5'R,7R,10R)-3-Acetyloxy-10-(hydroxymethyl)-4',4',5',15-tetramethyl-3',9,14-trioxospiro[11,12,13-trithia-8,15-diazatetracyclo[8.3.2.01,8.03,7]pentadecane-5,2'-oxolane]-4-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5055 | 50.55% |
| Caco-2 | - | 0.7078 | 70.78% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4429 | 44.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8319 | 83.19% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5511 | 55.11% |
| P-glycoprotein inhibitior | + | 0.6550 | 65.50% |
| P-glycoprotein substrate | + | 0.5475 | 54.75% |
| CYP3A4 substrate | + | 0.7046 | 70.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.9043 | 90.43% |
| CYP2C9 inhibition | - | 0.7550 | 75.50% |
| CYP2C19 inhibition | - | 0.7302 | 73.02% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | - | 0.6510 | 65.10% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6263 | 62.63% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.7593 | 75.93% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5988 | 59.88% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7398 | 73.98% |
| Acute Oral Toxicity (c) | III | 0.5315 | 53.15% |
| Estrogen receptor binding | + | 0.8172 | 81.72% |
| Androgen receptor binding | + | 0.7798 | 77.98% |
| Thyroid receptor binding | + | 0.6141 | 61.41% |
| Glucocorticoid receptor binding | + | 0.5770 | 57.70% |
| Aromatase binding | + | 0.5838 | 58.38% |
| PPAR gamma | + | 0.6846 | 68.46% |
| Honey bee toxicity | - | 0.7815 | 78.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5174 | 51.74% |
| Fish aquatic toxicity | + | 0.8400 | 84.00% |
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 | 98.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.53% | 92.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.14% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.76% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.59% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.57% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.26% | 96.77% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.11% | 95.27% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.99% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.50% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.69% | 95.56% |
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 | 9985271 |
| LOTUS | LTS0135596 |
| wikiData | Q77500686 |