(3R,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
| Internal ID | f9c34470-99a5-4c34-8c87-2cc2e752d79c |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | (3R,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione |
| SMILES (Canonical) | CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC(=CC=C4)O |
| SMILES (Isomeric) | CN1C(=O)C2=CC=CC=C2NC(=O)[C@]13[C@H](O3)C4=CC(=CC=C4)O |
| InChI | InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17-/m1/s1 |
| InChI Key | BDDNYDPRCCDQQJ-RHSMWYFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14N2O4 |
| Molecular Weight | 310.30 g/mol |
| Exact Mass | 310.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/07/3r3r-3-3-hydroxyphenyl-4-methylspiro1h-14-benzodiazepine-32-oxirane-25-dione.jpg "2D Structure of (3R,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8040 | 80.40% |
| Caco-2 | + | 0.5734 | 57.34% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6058 | 60.58% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8439 | 84.39% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | - | 0.8408 | 84.08% |
| P-glycoprotein inhibitior | - | 0.8576 | 85.76% |
| P-glycoprotein substrate | - | 0.6601 | 66.01% |
| CYP3A4 substrate | + | 0.6117 | 61.17% |
| CYP2C9 substrate | - | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.6236 | 62.36% |
| CYP2C9 inhibition | - | 0.6173 | 61.73% |
| CYP2C19 inhibition | - | 0.6702 | 67.02% |
| CYP2D6 inhibition | - | 0.9019 | 90.19% |
| CYP1A2 inhibition | - | 0.7145 | 71.45% |
| CYP2C8 inhibition | - | 0.5873 | 58.73% |
| CYP inhibitory promiscuity | - | 0.8793 | 87.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6158 | 61.58% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9889 | 98.89% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7328 | 73.28% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5479 | 54.79% |
| skin sensitisation | - | 0.8974 | 89.74% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4944 | 49.44% |
| Acute Oral Toxicity (c) | III | 0.6585 | 65.85% |
| Estrogen receptor binding | + | 0.7198 | 71.98% |
| Androgen receptor binding | + | 0.6734 | 67.34% |
| Thyroid receptor binding | - | 0.5398 | 53.98% |
| Glucocorticoid receptor binding | - | 0.7093 | 70.93% |
| Aromatase binding | + | 0.6342 | 63.42% |
| PPAR gamma | + | 0.6585 | 65.85% |
| Honey bee toxicity | - | 0.9000 | 90.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8111 | 81.11% |
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 | 98.88% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.44% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.20% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.65% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.37% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.31% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.93% | 99.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.76% | 99.35% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.01% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.69% | 94.73% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.76% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.98% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.97% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.95% | 98.75% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.85% | 80.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.48% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.78% | 93.03% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.16% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.08% | 97.09% |
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