Cyclocarbamide B
| Internal ID | 38fce448-261f-40b7-b301-a9fcc5e55961 |
| Taxonomy | Organoheterocyclic compounds > Oxazepines > 1,3-oxazepines |
| IUPAC Name | N-(4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl)hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22N2O4/c1-3-4-5-8-12(18)16-14-10(2)13(19)11-7-6-9-17(11)15(20)21-14/h11H,3-9H2,1-2H3,(H,16,18) |
| InChI Key | HYEVDZKGOGYNFE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22N2O4 |
| Molecular Weight | 294.35 g/mol |
| Exact Mass | 294.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 75.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 102719-90-4 |
| N-(4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl)hexanamide |
| (-)-N-(5a,6,7,8-Tetrahydro-4-methyl-1,5-dioxo-5H-pyrrolo[1,2-c][1,3]oxazepin-3-yl)hexanamide |
| (-)-Cyclocarbamide B |
| DTXSID30908020 |
| N-(4-Methyl-1,5-dioxo-5a,6,7,8-tetrahydro-1H,5H-pyrrolo[1,2-c][1,3]oxazepin-3-yl)hexanimidic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | + | 0.8512 | 85.12% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4186 | 41.86% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7679 | 76.79% |
| P-glycoprotein inhibitior | - | 0.8945 | 89.45% |
| P-glycoprotein substrate | - | 0.5457 | 54.57% |
| CYP3A4 substrate | + | 0.5688 | 56.88% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8030 | 80.30% |
| CYP2C9 inhibition | - | 0.8027 | 80.27% |
| CYP2C19 inhibition | - | 0.6940 | 69.40% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.7134 | 71.34% |
| CYP2C8 inhibition | - | 0.8427 | 84.27% |
| CYP inhibitory promiscuity | - | 0.7738 | 77.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5019 | 50.19% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9195 | 91.95% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9169 | 91.69% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6119 | 61.19% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5930 | 59.30% |
| skin sensitisation | - | 0.8485 | 84.85% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6826 | 68.26% |
| Acute Oral Toxicity (c) | III | 0.6243 | 62.43% |
| Estrogen receptor binding | - | 0.6293 | 62.93% |
| Androgen receptor binding | - | 0.5734 | 57.34% |
| Thyroid receptor binding | - | 0.6058 | 60.58% |
| Glucocorticoid receptor binding | - | 0.4677 | 46.77% |
| Aromatase binding | - | 0.6122 | 61.22% |
| PPAR gamma | + | 0.5694 | 56.94% |
| Honey bee toxicity | - | 0.9857 | 98.57% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6468 | 64.68% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 98.02% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.75% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.19% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.05% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.03% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.10% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.21% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.59% | 92.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.04% | 95.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.44% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.04% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.47% | 94.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.19% | 97.64% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.58% | 97.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.76% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.02% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.40% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 190436 |
| LOTUS | LTS0073304 |
| wikiData | Q77369020 |