Cyclocarbamide A
| Internal ID | 785a22cd-ec63-4fbf-985a-ae6206b30325 |
| Taxonomy | Organoheterocyclic compounds > Oxazepines > 1,3-oxazepines |
| IUPAC Name | 3-methyl-N-(4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl)butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20N2O4/c1-8(2)7-11(17)15-13-9(3)12(18)10-5-4-6-16(10)14(19)20-13/h8,10H,4-7H2,1-3H3,(H,15,17) |
| InChI Key | OOVIDZVWKLFZSZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20N2O4 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.14230712 g/mol |
| Topological Polar Surface Area (TPSA) | 75.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 102719-89-1 |
| 3-methyl-N-(4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl)butanamide |
| (-)-3-Methyl-N-[5a,6,7,8-tetrahydro-4-methyl-1,5-dioxo-5H-pyrrolo[1,2-c][1,3]oxazepin-3-yl]butanamid |
| (-)-Cyclocarbamide A |
| DTXSID20908019 |
| 3-Methyl-N-(4-methyl-1,5-dioxo-5a,6,7,8-tetrahydro-1H,5H-pyrrolo[1,2-c][1,3]oxazepin-3-yl)butanimidic acid |
| Butanamide, 3-methyl-N-(5a,6,7,8-tetrahydro-4-methyl-1,5-dioxo-1H,5H-pyrrolo(1,2-c)(1,3)oxazepin-3-yl)-, (-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9469 | 94.69% |
| Caco-2 | + | 0.8606 | 86.06% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5049 | 50.49% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8825 | 88.25% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8233 | 82.33% |
| P-glycoprotein inhibitior | - | 0.8583 | 85.83% |
| P-glycoprotein substrate | - | 0.6197 | 61.97% |
| CYP3A4 substrate | + | 0.5454 | 54.54% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.8034 | 80.34% |
| CYP2C9 inhibition | - | 0.7985 | 79.85% |
| CYP2C19 inhibition | - | 0.7164 | 71.64% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.7026 | 70.26% |
| CYP2C8 inhibition | - | 0.9511 | 95.11% |
| CYP inhibitory promiscuity | - | 0.8660 | 86.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4852 | 48.52% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.7742 | 77.42% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6806 | 68.06% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7535 | 75.35% |
| skin sensitisation | - | 0.8415 | 84.15% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7129 | 71.29% |
| Acute Oral Toxicity (c) | III | 0.6311 | 63.11% |
| Estrogen receptor binding | - | 0.5455 | 54.55% |
| Androgen receptor binding | - | 0.4895 | 48.95% |
| Thyroid receptor binding | - | 0.6247 | 62.47% |
| Glucocorticoid receptor binding | + | 0.6427 | 64.27% |
| Aromatase binding | + | 0.5657 | 56.57% |
| PPAR gamma | + | 0.6437 | 64.37% |
| Honey bee toxicity | - | 0.9738 | 97.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9234 | 92.34% |
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 | 97.29% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.19% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.02% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.85% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.26% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.04% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.15% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.76% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.37% | 97.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.63% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.93% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
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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| There are no matching plants. |
| PubChem | 190435 |
| LOTUS | LTS0220701 |
| wikiData | Q75067001 |