Aspergillazine D
| Internal ID | 0acea53a-f563-45b5-aed9-92c2459ec383 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | (2S,3aR,4S,5R,7aR)-2-amino-N-(7,8-dimethoxy-2-oxochromen-3-yl)-3a,4,5-trihydroxy-3,4,5,7a-tetrahydro-1-benzofuran-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N2O9/c1-28-12-5-3-9-7-10(17(25)30-14(9)15(12)29-2)22-18(26)20(21)8-19(27)13(31-20)6-4-11(23)16(19)24/h3-7,11,13,16,23-24,27H,8,21H2,1-2H3,(H,22,26)/t11-,13-,16+,19+,20+/m1/s1 |
| InChI Key | YZDMAZKSIAAIAV-JKRAONCPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22N2O9 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.13253028 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.78 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| (2S,3aR,4S,5R,7aR)-2-amino-N-(7,8-dimethoxy-2-oxochromen-3-yl)-3a,4,5-trihydroxy-3,4,5,7a-tetrahydro-1-benzofuran-2-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5768 | 57.68% |
| Caco-2 | - | 0.8336 | 83.36% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4654 | 46.54% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9429 | 94.29% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5203 | 52.03% |
| P-glycoprotein inhibitior | - | 0.6355 | 63.55% |
| P-glycoprotein substrate | - | 0.5145 | 51.45% |
| CYP3A4 substrate | + | 0.6199 | 61.99% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.9210 | 92.10% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.8994 | 89.94% |
| CYP2D6 inhibition | - | 0.8968 | 89.68% |
| CYP1A2 inhibition | - | 0.8743 | 87.43% |
| CYP2C8 inhibition | + | 0.5213 | 52.13% |
| CYP inhibitory promiscuity | - | 0.7844 | 78.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4790 | 47.90% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9838 | 98.38% |
| Skin irritation | - | 0.8015 | 80.15% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4840 | 48.40% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8538 | 85.38% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6614 | 66.14% |
| Acute Oral Toxicity (c) | III | 0.6092 | 60.92% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.7371 | 73.71% |
| Thyroid receptor binding | + | 0.6088 | 60.88% |
| Glucocorticoid receptor binding | + | 0.7778 | 77.78% |
| Aromatase binding | + | 0.5953 | 59.53% |
| PPAR gamma | + | 0.7687 | 76.87% |
| Honey bee toxicity | - | 0.8424 | 84.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7821 | 78.21% |
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 | 99.03% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.32% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.13% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.53% | 94.45% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 90.87% | 96.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.42% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.02% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.99% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.78% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.51% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.80% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.58% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.56% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.26% | 87.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.73% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.67% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.13% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.26% | 97.21% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.03% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.56% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.50% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.48% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.32% | 90.24% |
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 | 11339499 |
| LOTUS | LTS0010186 |
| wikiData | Q77505443 |