Aspergilline D
| Internal ID | 8fbe46a6-4a43-466b-bde5-ce8080fa98b0 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,2R,3S,4R,5S,9R)-3,4,5-trihydroxy-5-[(1S)-1-hydroxyethyl]-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-triene-6,17-dione |
| SMILES (Canonical) | CC(C1(C(=O)N2C(C3CC4=C5C(=CC=C4)N(C(=O)C56C3C2(C1(O6)O)O)C)(C)C)O)O |
| SMILES (Isomeric) | C[C@@H]([C@]1(C(=O)N2[C@]3([C@@]1(O[C@]45[C@H]3[C@H](C2(C)C)CC6=C4C(=CC=C6)N(C5=O)C)O)O)O)O |
| InChI | InChI=1S/C21H24N2O7/c1-9(24)19(27)16(26)23-17(2,3)11-8-10-6-5-7-12-13(10)18(15(25)22(12)4)14(11)20(23,28)21(19,29)30-18/h5-7,9,11,14,24,27-29H,8H2,1-4H3/t9-,11+,14+,18-,19+,20-,21+/m0/s1 |
| InChI Key | PQCKBAMPLOMUBD-WIOCFUBSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O7 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.15835111 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.20 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6700 | 67.00% |
| Caco-2 | - | 0.5790 | 57.90% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4938 | 49.38% |
| OATP2B1 inhibitior | - | 0.8480 | 84.80% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9186 | 91.86% |
| P-glycoprotein inhibitior | - | 0.7324 | 73.24% |
| P-glycoprotein substrate | - | 0.5922 | 59.22% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.9022 | 90.22% |
| CYP2C9 inhibition | - | 0.8120 | 81.20% |
| CYP2C19 inhibition | - | 0.7835 | 78.35% |
| CYP2D6 inhibition | - | 0.8928 | 89.28% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | - | 0.8516 | 85.16% |
| CYP inhibitory promiscuity | - | 0.8282 | 82.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9419 | 94.19% |
| Skin irritation | - | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4111 | 41.11% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8707 | 87.07% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5722 | 57.22% |
| Acute Oral Toxicity (c) | III | 0.6600 | 66.00% |
| Estrogen receptor binding | + | 0.6219 | 62.19% |
| Androgen receptor binding | + | 0.7259 | 72.59% |
| Thyroid receptor binding | + | 0.6650 | 66.50% |
| Glucocorticoid receptor binding | + | 0.5719 | 57.19% |
| Aromatase binding | + | 0.7133 | 71.33% |
| PPAR gamma | + | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.8806 | 88.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9074 | 90.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.53% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.19% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.58% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.84% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.63% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.78% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.58% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.26% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.81% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.79% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.51% | 93.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.73% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.50% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.50% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102341763 |
| LOTUS | LTS0250785 |
| wikiData | Q77373179 |