Asperorydine I
| Internal ID | 17a76640-ef7f-4af4-a762-fc724257563e |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione |
| SMILES (Canonical) | CC(=O)CC(=O)N1C(=O)C2C(C1(C)C)CC3=C(C2=O)C(=CC=C3)NC |
| SMILES (Isomeric) | CC(=O)CC(=O)N1C(=O)[C@@H]2[C@H](C1(C)C)CC3=C(C2=O)C(=CC=C3)NC |
| InChI | InChI=1S/C19H22N2O4/c1-10(22)8-14(23)21-18(25)16-12(19(21,2)3)9-11-6-5-7-13(20-4)15(11)17(16)24/h5-7,12,16,20H,8-9H2,1-4H3/t12-,16-/m1/s1 |
| InChI Key | FRHIEXGDYQMFJP-MLGOLLRUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H22N2O4 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo(f)isoindole-3,4-dione |
| (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione |
| RefChem:115026 |
| CHEBI:218992 |
| (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[]isoindole-3,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9491 | 94.91% |
| Caco-2 | + | 0.7177 | 71.77% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5399 | 53.99% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8359 | 83.59% |
| BSEP inhibitior | + | 0.7035 | 70.35% |
| P-glycoprotein inhibitior | - | 0.5514 | 55.14% |
| P-glycoprotein substrate | - | 0.5720 | 57.20% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | + | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8093 | 80.93% |
| CYP3A4 inhibition | - | 0.6540 | 65.40% |
| CYP2C9 inhibition | - | 0.6447 | 64.47% |
| CYP2C19 inhibition | - | 0.5666 | 56.66% |
| CYP2D6 inhibition | - | 0.8454 | 84.54% |
| CYP1A2 inhibition | - | 0.7272 | 72.72% |
| CYP2C8 inhibition | - | 0.7199 | 71.99% |
| CYP inhibitory promiscuity | + | 0.5384 | 53.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9888 | 98.88% |
| Skin irritation | - | 0.8074 | 80.74% |
| Skin corrosion | - | 0.8996 | 89.96% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9027 | 90.27% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5194 | 51.94% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8250 | 82.50% |
| Acute Oral Toxicity (c) | III | 0.6259 | 62.59% |
| Estrogen receptor binding | + | 0.5758 | 57.58% |
| Androgen receptor binding | + | 0.6841 | 68.41% |
| Thyroid receptor binding | - | 0.6197 | 61.97% |
| Glucocorticoid receptor binding | + | 0.6205 | 62.05% |
| Aromatase binding | - | 0.5337 | 53.37% |
| PPAR gamma | + | 0.6317 | 63.17% |
| Honey bee toxicity | - | 0.8731 | 87.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9146 | 91.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.69% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.64% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.21% | 93.03% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.17% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.24% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.76% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.65% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 83.09% | 81.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.10% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.79% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.43% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.49% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591421 |
| LOTUS | LTS0111942 |
| wikiData | Q105000181 |