Asperdiazapinone D
| Internal ID | b1375609-ede8-4584-b0e6-f9d446c1385d |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | (3S)-3-[[6-hydroxy-1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione |
| SMILES (Canonical) | CC(=CCN1C=C(C2=C1C=C(C=C2)O)CC3C(=O)NC4=CC=CC=C4C(=O)N3)C |
| SMILES (Isomeric) | CC(=CCN1C=C(C2=C1C=C(C=C2)O)C[C@H]3C(=O)NC4=CC=CC=C4C(=O)N3)C |
| InChI | InChI=1S/C23H23N3O3/c1-14(2)9-10-26-13-15(17-8-7-16(27)12-21(17)26)11-20-23(29)24-19-6-4-3-5-18(19)22(28)25-20/h3-9,12-13,20,27H,10-11H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1 |
| InChI Key | HYQKMMLPLDEDQP-FQEVSTJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H23N3O3 |
| Molecular Weight | 389.40 g/mol |
| Exact Mass | 389.17394160 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.7943 | 79.43% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6141 | 61.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8328 | 83.28% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8649 | 86.49% |
| BSEP inhibitior | + | 0.9508 | 95.08% |
| P-glycoprotein inhibitior | - | 0.4579 | 45.79% |
| P-glycoprotein substrate | + | 0.7517 | 75.17% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 0.5646 | 56.46% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.5199 | 51.99% |
| CYP2C9 inhibition | + | 0.5418 | 54.18% |
| CYP2C19 inhibition | - | 0.5188 | 51.88% |
| CYP2D6 inhibition | - | 0.7792 | 77.92% |
| CYP1A2 inhibition | - | 0.6124 | 61.24% |
| CYP2C8 inhibition | + | 0.5490 | 54.90% |
| CYP inhibitory promiscuity | + | 0.7522 | 75.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9859 | 98.59% |
| Skin irritation | - | 0.7913 | 79.13% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7508 | 75.08% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6800 | 68.00% |
| Acute Oral Toxicity (c) | III | 0.6567 | 65.67% |
| Estrogen receptor binding | + | 0.7388 | 73.88% |
| Androgen receptor binding | + | 0.7258 | 72.58% |
| Thyroid receptor binding | + | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | + | 0.8874 | 88.74% |
| Aromatase binding | + | 0.5964 | 59.64% |
| PPAR gamma | + | 0.8375 | 83.75% |
| Honey bee toxicity | - | 0.8327 | 83.27% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.06% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.33% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.28% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.07% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.07% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.20% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.98% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.47% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.95% | 93.40% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.23% | 92.97% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.45% | 88.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.89% | 89.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.96% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.58% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.47% | 90.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.65% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.57% | 91.38% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.41% | 91.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.76% | 98.59% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.66% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102228311 |
| LOTUS | LTS0256916 |
| wikiData | Q75068882 |