Asperdiazapinone E
| Internal ID | 10a004ab-e3a2-48a0-bbbb-915288300956 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (3S,6R)-3-[(6-hydroxy-1H-indol-3-yl)methyl]-6-(3-methylbut-2-enyl)-1,3,4,6,7,8-hexahydro-1,4-benzodiazepine-2,5,9-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25N3O4/c1-12(2)3-4-13-5-8-19(28)21-20(13)23(30)25-18(22(29)26-21)9-14-11-24-17-10-15(27)6-7-16(14)17/h3,6-7,10-11,13,18,24,27H,4-5,8-9H2,1-2H3,(H,25,30)(H,26,29)/t13-,18-/m0/s1 |
| InChI Key | UYXFNWHKPGVMAY-UGSOOPFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H25N3O4 |
| Molecular Weight | 407.50 g/mol |
| Exact Mass | 407.18450629 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | - | 0.7961 | 79.61% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8220 | 82.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.8817 | 88.17% |
| P-glycoprotein inhibitior | - | 0.4736 | 47.36% |
| P-glycoprotein substrate | + | 0.7374 | 73.74% |
| CYP3A4 substrate | + | 0.6682 | 66.82% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.7195 | 71.95% |
| CYP2C9 inhibition | - | 0.6342 | 63.42% |
| CYP2C19 inhibition | - | 0.6232 | 62.32% |
| CYP2D6 inhibition | - | 0.8615 | 86.15% |
| CYP1A2 inhibition | - | 0.7100 | 71.00% |
| CYP2C8 inhibition | + | 0.4634 | 46.34% |
| CYP inhibitory promiscuity | + | 0.7641 | 76.41% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5805 | 58.05% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9779 | 97.79% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8311 | 83.11% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8548 | 85.48% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6675 | 66.75% |
| Acute Oral Toxicity (c) | III | 0.6133 | 61.33% |
| Estrogen receptor binding | + | 0.6926 | 69.26% |
| Androgen receptor binding | + | 0.6616 | 66.16% |
| Thyroid receptor binding | - | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | + | 0.6603 | 66.03% |
| Aromatase binding | - | 0.5304 | 53.04% |
| PPAR gamma | + | 0.7321 | 73.21% |
| Honey bee toxicity | - | 0.8167 | 81.67% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9527 | 95.27% |
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 | 99.82% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.92% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.33% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.18% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.47% | 92.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.00% | 88.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.43% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.88% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.19% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.01% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.07% | 83.82% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.72% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.55% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.91% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.86% | 93.40% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.60% | 91.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.28% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.98% | 97.64% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.90% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.77% | 91.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.44% | 95.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.95% | 98.75% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.87% | 96.39% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.86% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102228312 |
| LOTUS | LTS0223684 |
| wikiData | Q77490915 |