Dithioaspergillazine A
| Internal ID | 8c2f31c4-a5cf-48ca-b3d7-66e094c48cef |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | (1S,4R,7R,8S,9R)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-7,9-dihydroxy-12-oxa-2,3-dithia-11-azatricyclo[6.2.2.04,9]dodec-5-ene-1-carboxamide |
| SMILES (Canonical) | COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C34CC5(C(C=CC(C5ON3)O)SS4)O)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)[C@@]34C[C@@]5([C@@H](C=C[C@H]([C@@H]5ON3)O)SS4)O)OC |
| InChI | InChI=1S/C20H20N2O8S2/c1-27-12-5-3-9-7-10(17(24)29-14(9)15(12)28-2)21-18(25)20-8-19(26)13(31-32-20)6-4-11(23)16(19)30-22-20/h3-7,11,13,16,22-23,26H,8H2,1-2H3,(H,21,25)/t11-,13-,16+,19+,20+/m1/s1 |
| InChI Key | VNLOGLPDJJSAJI-JKRAONCPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20N2O8S2 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.06610795 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL4780933 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5191 | 51.91% |
| Caco-2 | - | 0.8383 | 83.83% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.3914 | 39.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9192 | 91.92% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8450 | 84.50% |
| P-glycoprotein inhibitior | - | 0.5430 | 54.30% |
| P-glycoprotein substrate | + | 0.5526 | 55.26% |
| CYP3A4 substrate | + | 0.6716 | 67.16% |
| CYP2C9 substrate | - | 0.8014 | 80.14% |
| CYP2D6 substrate | - | 0.8386 | 83.86% |
| CYP3A4 inhibition | - | 0.6673 | 66.73% |
| CYP2C9 inhibition | - | 0.6700 | 67.00% |
| CYP2C19 inhibition | - | 0.6891 | 68.91% |
| CYP2D6 inhibition | - | 0.8835 | 88.35% |
| CYP1A2 inhibition | - | 0.6787 | 67.87% |
| CYP2C8 inhibition | + | 0.6553 | 65.53% |
| CYP inhibitory promiscuity | - | 0.6165 | 61.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5371 | 53.71% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | - | 0.7699 | 76.99% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7126 | 71.26% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8354 | 83.54% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5340 | 53.40% |
| Acute Oral Toxicity (c) | III | 0.5640 | 56.40% |
| Estrogen receptor binding | + | 0.8102 | 81.02% |
| Androgen receptor binding | + | 0.7579 | 75.79% |
| Thyroid receptor binding | + | 0.5466 | 54.66% |
| Glucocorticoid receptor binding | + | 0.7618 | 76.18% |
| Aromatase binding | + | 0.5485 | 54.85% |
| PPAR gamma | + | 0.7926 | 79.26% |
| Honey bee toxicity | - | 0.7480 | 74.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9389 | 93.89% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.96% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.60% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.19% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.61% | 89.34% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 90.93% | 96.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.30% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.58% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.13% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.10% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.89% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.34% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.99% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.68% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.50% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.10% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.98% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.37% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.27% | 91.07% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.03% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132496587 |
| LOTUS | LTS0033894 |
| wikiData | Q77387170 |