Azicemicin B
| Internal ID | 0c7784cf-3ee2-44aa-8fe4-2a7eadec03fd |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 3-(aziridin-2-yl)-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-2,4,4a,5-tetrahydrobenzo[a]anthracene-1,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23NO9/c1-31-19-9-4-11(25)20(32-2)18(28)14(9)17(27)15-10(24)3-8-5-21(29,12-7-23-12)6-13(26)22(8,30)16(15)19/h4,8,12,23,25,27-30H,3,5-7H2,1-2H3 |
| InChI Key | UYHQCZYRKRLVIT-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C22H23NO9 |
| Molecular Weight | 445.40 g/mol |
| Exact Mass | 445.13728131 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| 162857-75-2 |
| 3-(aziridin-2-yl)-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-2,4,4a,5-tetrahydrobenzo[a]anthracene-1,6-dione |
| 3-(aziridin-2-yl)-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-2,4,4a,5-tetrahydrobenzo(a)anthracene-1,6-dione |
| RefChem:116084 |
| Benz(a)anthracene-1,6(2H,5H)-dione, 3,4,4a,12b-tetrahydro-3-(2-aziridinyl)-9,12-dimethoxy-3,7,8,10,12b-pentahydroxy- |
| CHEMBL551018 |
| orb3024209 |
| DTXSID60936755 |
| CHEBI:201723 |
| 3-(Aziridin-2-yl)-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-3,4,4a,12b-tetrahydrotetraphene-1,6(2H,5H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9242 | 92.42% |
| Caco-2 | - | 0.7200 | 72.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4762 | 47.62% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7007 | 70.07% |
| P-glycoprotein inhibitior | - | 0.7148 | 71.48% |
| P-glycoprotein substrate | + | 0.5458 | 54.58% |
| CYP3A4 substrate | + | 0.6548 | 65.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7062 | 70.62% |
| CYP3A4 inhibition | - | 0.7755 | 77.55% |
| CYP2C9 inhibition | - | 0.8512 | 85.12% |
| CYP2C19 inhibition | - | 0.7581 | 75.81% |
| CYP2D6 inhibition | - | 0.8581 | 85.81% |
| CYP1A2 inhibition | - | 0.7616 | 76.16% |
| CYP2C8 inhibition | + | 0.5321 | 53.21% |
| CYP inhibitory promiscuity | - | 0.9499 | 94.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6213 | 62.13% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.7841 | 78.41% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5601 | 56.01% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5150 | 51.50% |
| skin sensitisation | - | 0.8504 | 85.04% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6406 | 64.06% |
| Acute Oral Toxicity (c) | III | 0.5797 | 57.97% |
| Estrogen receptor binding | + | 0.7317 | 73.17% |
| Androgen receptor binding | - | 0.4832 | 48.32% |
| Thyroid receptor binding | - | 0.4903 | 49.03% |
| Glucocorticoid receptor binding | + | 0.7065 | 70.65% |
| Aromatase binding | + | 0.6718 | 67.18% |
| PPAR gamma | + | 0.6705 | 67.05% |
| Honey bee toxicity | - | 0.8272 | 82.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7352 | 73.52% |
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 | 99.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.87% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 97.01% | 92.68% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.62% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.64% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.11% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.48% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.91% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.10% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.19% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.63% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.80% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.32% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.85% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.28% | 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 | 3074821 |
| LOTUS | LTS0234917 |
| wikiData | Q77310651 |