Didehydromirabazole A
| Internal ID | 90d4d9ae-191f-432a-a2f4-ff9b971c19f4 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | 4-methyl-2-[4-methyl-2-[2-(4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-thiazole |
| SMILES (Canonical) | CC1=CSC(=N1)C2(CSC(=N2)C3=CSC(=N3)C4(CSC(=N4)C(C)C)C)C |
| SMILES (Isomeric) | CC1=CSC(=N1)C2(CSC(=N2)C3=CSC(=N3)C4(CSC(=N4)C(C)C)C)C |
| InChI | InChI=1S/C18H22N4S4/c1-10(2)13-21-18(5,8-25-13)16-20-12(7-24-16)14-22-17(4,9-26-14)15-19-11(3)6-23-15/h6-7,10H,8-9H2,1-5H3 |
| InChI Key | BDZRADRTDBWWNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22N4S4 |
| Molecular Weight | 422.70 g/mol |
| Exact Mass | 422.07273141 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| DTXSID601046657 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | - | 0.6197 | 61.97% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4065 | 40.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7276 | 72.76% |
| P-glycoprotein inhibitior | - | 0.5449 | 54.49% |
| P-glycoprotein substrate | - | 0.7010 | 70.10% |
| CYP3A4 substrate | + | 0.5141 | 51.41% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8535 | 85.35% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.6186 | 61.86% |
| CYP2D6 inhibition | - | 0.8325 | 83.25% |
| CYP1A2 inhibition | - | 0.5440 | 54.40% |
| CYP2C8 inhibition | - | 0.7576 | 75.76% |
| CYP inhibitory promiscuity | - | 0.5448 | 54.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5238 | 52.38% |
| Eye corrosion | - | 0.9550 | 95.50% |
| Eye irritation | - | 0.8864 | 88.64% |
| Skin irritation | - | 0.6800 | 68.00% |
| Skin corrosion | - | 0.7610 | 76.10% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3948 | 39.48% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7334 | 73.34% |
| skin sensitisation | - | 0.7589 | 75.89% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5577 | 55.77% |
| Nephrotoxicity | + | 0.4925 | 49.25% |
| Acute Oral Toxicity (c) | III | 0.6351 | 63.51% |
| Estrogen receptor binding | + | 0.7830 | 78.30% |
| Androgen receptor binding | + | 0.6279 | 62.79% |
| Thyroid receptor binding | + | 0.7873 | 78.73% |
| Glucocorticoid receptor binding | + | 0.6459 | 64.59% |
| Aromatase binding | + | 0.6404 | 64.04% |
| PPAR gamma | + | 0.7648 | 76.48% |
| Honey bee toxicity | - | 0.8279 | 82.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8410 | 84.10% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.33% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.63% | 85.30% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.77% | 93.03% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.55% | 96.42% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.86% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.22% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.51% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.33% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.55% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.29% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.56% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.16% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 82.34% | 90.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.23% | 95.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.12% | 93.99% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 81.79% | 95.42% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.61% | 90.08% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.60% | 95.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.36% | 98.95% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.06% | 81.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14863198 |
| LOTUS | LTS0207296 |
| wikiData | Q75059464 |