Oxotomaymycin
| Internal ID | 3ca4b18d-db79-454c-b333-d61c3bd3d45d |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16N2O4/c1-3-8-4-11-14(19)16-10-6-12(18)13(21-2)5-9(10)15(20)17(11)7-8/h3,5-6,11,18H,4,7H2,1-2H3,(H,16,19)/b8-3+/t11-/m0/s1 |
| InChI Key | KXUMNEWSLYWWIA-AEBAWRHJSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C15H16N2O4 |
| Molecular Weight | 288.30 g/mol |
| Exact Mass | 288.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 35050-54-5 |
| (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione |
| Oxo-tomaymycin |
| SCHEMBL16661999 |
| NSC332372 |
| NSC-332372 |
| 1H-Pyrrolo(2,1-c)(1,4)benzodiazepine-5,11(10H,11aH)-dione, 2-ethylidene-2,3-dihydro-8-hydroxy-7-methoxy-, (S)- |
| 1H-Pyrrolo(2,1-c)(1,4)benzodiazepine-5,11(10H,11aH)-dione, 2-ethylidene-2,3-dihydro-8-hydroxy-7-methoxy-, (S-(E))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9232 | 92.32% |
| Caco-2 | + | 0.7673 | 76.73% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4720 | 47.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7704 | 77.04% |
| P-glycoprotein inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein substrate | - | 0.6246 | 62.46% |
| CYP3A4 substrate | + | 0.5859 | 58.59% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.9110 | 91.10% |
| CYP2C9 inhibition | - | 0.8065 | 80.65% |
| CYP2C19 inhibition | - | 0.8329 | 83.29% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | - | 0.7765 | 77.65% |
| CYP2C8 inhibition | - | 0.6955 | 69.55% |
| CYP inhibitory promiscuity | - | 0.8244 | 82.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6585 | 65.85% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8409 | 84.09% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4721 | 47.21% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8721 | 87.21% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7150 | 71.50% |
| Acute Oral Toxicity (c) | III | 0.6497 | 64.97% |
| Estrogen receptor binding | + | 0.6300 | 63.00% |
| Androgen receptor binding | - | 0.5967 | 59.67% |
| Thyroid receptor binding | + | 0.5916 | 59.16% |
| Glucocorticoid receptor binding | + | 0.8416 | 84.16% |
| Aromatase binding | + | 0.6293 | 62.93% |
| PPAR gamma | - | 0.4837 | 48.37% |
| Honey bee toxicity | - | 0.7800 | 78.00% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.09% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.82% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.16% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.96% | 97.05% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.63% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.42% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.68% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.77% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.26% | 92.88% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.04% | 91.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.37% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.01% | 94.75% |
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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| PubChem | 5384430 |
| LOTUS | LTS0228756 |
| wikiData | Q105147531 |