Ochrazepine C
| Internal ID | 38c309a2-6b04-40d3-8310-b255c8dac7d0 |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | (7S)-3-hydroxy-2-[(1S,2S)-2-hydroxy-1-[(2R,3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-5-yl]propoxy]-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H25N3O8/c1-11-23-28-17-7-5-4-6-14(17)25(34)29(23)18-10-21(20(32)8-15(18)24(33)27-11)37-22(12(2)30)16-9-19(31)13(3)36-26(16)35/h4-13,19,22,30-32H,1-3H3,(H,27,33)/t11-,12-,13+,19-,22+/m0/s1 |
| InChI Key | RVTRFHDPNFYUPY-SIONPBSTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H25N3O8 |
| Molecular Weight | 507.50 g/mol |
| Exact Mass | 507.16416476 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (7S)-3-hydroxy-2-[(1S,2S)-2-hydroxy-1-[(2R,3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-5-yl]propoxy]-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione |
| (7S)-3-hydroxy-2-((1S,2S)-2-hydroxy-1-((2R,3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-5-yl)propoxy)-7-methyl-6,7-dihydroquinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione |
| RefChem:167492 |
| CHEBI:208426 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9308 | 93.08% |
| Caco-2 | - | 0.7941 | 79.41% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3985 | 39.85% |
| OATP2B1 inhibitior | - | 0.7092 | 70.92% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | + | 0.7686 | 76.86% |
| P-glycoprotein inhibitior | + | 0.5860 | 58.60% |
| P-glycoprotein substrate | + | 0.6183 | 61.83% |
| CYP3A4 substrate | + | 0.6908 | 69.08% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.6130 | 61.30% |
| CYP2C19 inhibition | - | 0.6512 | 65.12% |
| CYP2D6 inhibition | - | 0.8774 | 87.74% |
| CYP1A2 inhibition | - | 0.6543 | 65.43% |
| CYP2C8 inhibition | + | 0.5984 | 59.84% |
| CYP inhibitory promiscuity | - | 0.8212 | 82.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4978 | 49.78% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7350 | 73.50% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5318 | 53.18% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6616 | 66.16% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | + | 0.7227 | 72.27% |
| Androgen receptor binding | + | 0.6454 | 64.54% |
| Thyroid receptor binding | + | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | + | 0.7813 | 78.13% |
| Aromatase binding | - | 0.5473 | 54.73% |
| PPAR gamma | + | 0.6916 | 69.16% |
| Honey bee toxicity | - | 0.7698 | 76.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9318 | 93.18% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.49% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.09% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.97% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.35% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.74% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.22% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.99% | 83.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.97% | 92.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.78% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.76% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.53% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.57% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.49% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.12% | 90.20% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.84% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.83% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.15% | 80.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.11% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.10% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.10% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682992 |
| LOTUS | LTS0199002 |
| wikiData | Q105246310 |