Aspergillicin C
| Internal ID | de13f6fa-79d9-48f8-a5f3-d12c4f8a5727 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(3S,9R,12S,13R,16S,19S,22S)-19-benzyl-9-[(2S)-butan-2-yl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H54N6O8/c1-8-22(4)30-36(49)43-19-13-17-27(43)35(48)42-18-12-16-26(42)34(47)41(7)28(20-25-14-10-9-11-15-25)32(45)39-29(21(2)3)37(50)51-23(5)31(33(46)40-30)38-24(6)44/h9-11,14-15,21-23,26-31H,8,12-13,16-20H2,1-7H3,(H,38,44)(H,39,45)(H,40,46)/t22-,23+,26-,27-,28-,29-,30+,31-/m0/s1 |
| InChI Key | HYRQCHAOLBRARM-JOVZOZRWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C37H54N6O8 |
| Molecular Weight | 710.90 g/mol |
| Exact Mass | 710.40031270 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL5087261 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4674 | 46.74% |
| Caco-2 | - | 0.8282 | 82.82% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4464 | 44.64% |
| OATP2B1 inhibitior | + | 0.5688 | 56.88% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | + | 0.9138 | 91.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9105 | 91.05% |
| P-glycoprotein inhibitior | + | 0.8002 | 80.02% |
| P-glycoprotein substrate | + | 0.8530 | 85.30% |
| CYP3A4 substrate | + | 0.6646 | 66.46% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.7334 | 73.34% |
| CYP2C9 inhibition | - | 0.8331 | 83.31% |
| CYP2C19 inhibition | - | 0.8298 | 82.98% |
| CYP2D6 inhibition | - | 0.8833 | 88.33% |
| CYP1A2 inhibition | - | 0.9263 | 92.63% |
| CYP2C8 inhibition | + | 0.4630 | 46.30% |
| CYP inhibitory promiscuity | - | 0.9508 | 95.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6540 | 65.40% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9296 | 92.96% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3916 | 39.16% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6944 | 69.44% |
| skin sensitisation | - | 0.8926 | 89.26% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7948 | 79.48% |
| Acute Oral Toxicity (c) | III | 0.6833 | 68.33% |
| Estrogen receptor binding | + | 0.7973 | 79.73% |
| Androgen receptor binding | + | 0.6783 | 67.83% |
| Thyroid receptor binding | + | 0.5552 | 55.52% |
| Glucocorticoid receptor binding | + | 0.7156 | 71.56% |
| Aromatase binding | + | 0.5931 | 59.31% |
| PPAR gamma | + | 0.7720 | 77.20% |
| Honey bee toxicity | - | 0.8293 | 82.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.20% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.13% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.84% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.76% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.26% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.99% | 93.67% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.37% | 96.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.01% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.06% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.51% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.30% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.06% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.77% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.64% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.32% | 90.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.11% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.85% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.32% | 98.33% |
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 | 11083073 |
| LOTUS | LTS0037991 |
| wikiData | Q75064345 |