Clavatadine C
| Internal ID | 07e1a305-5dac-4d6b-8d36-c5403314b900 |
| Taxonomy | Organoheterocyclic compounds > Azolines > Isoxazolines |
| IUPAC Name | 7,9-dibromo-N-[4-(diaminomethylideneamino)butyl]-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6,9-triene-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H17Br2N5O3/c15-8-5-14(6-9(16)11(8)22)7-10(21-24-14)12(23)19-3-1-2-4-20-13(17)18/h5-6H,1-4,7H2,(H,19,23)(H4,17,18,20) |
| InChI Key | DMNVUXRRFZWSMP-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H17Br2N5O3 |
| Molecular Weight | 463.12 g/mol |
| Exact Mass | 462.96777 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL554758 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.7515 | 75.15% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5840 | 58.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5999 | 59.99% |
| P-glycoprotein inhibitior | - | 0.7453 | 74.53% |
| P-glycoprotein substrate | + | 0.6587 | 65.87% |
| CYP3A4 substrate | + | 0.5514 | 55.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.8188 | 81.88% |
| CYP2C9 inhibition | - | 0.7814 | 78.14% |
| CYP2C19 inhibition | - | 0.7038 | 70.38% |
| CYP2D6 inhibition | - | 0.8798 | 87.98% |
| CYP1A2 inhibition | - | 0.7244 | 72.44% |
| CYP2C8 inhibition | - | 0.8190 | 81.90% |
| CYP inhibitory promiscuity | - | 0.9117 | 91.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7532 | 75.32% |
| Carcinogenicity (trinary) | Non-required | 0.4390 | 43.90% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.9169 | 91.69% |
| Skin irritation | - | 0.7502 | 75.02% |
| Skin corrosion | - | 0.9070 | 90.70% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6682 | 66.82% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | - | 0.8174 | 81.74% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5948 | 59.48% |
| Acute Oral Toxicity (c) | III | 0.5641 | 56.41% |
| Estrogen receptor binding | + | 0.5451 | 54.51% |
| Androgen receptor binding | + | 0.5294 | 52.94% |
| Thyroid receptor binding | + | 0.5834 | 58.34% |
| Glucocorticoid receptor binding | - | 0.5181 | 51.81% |
| Aromatase binding | + | 0.7016 | 70.16% |
| PPAR gamma | + | 0.7044 | 70.44% |
| Honey bee toxicity | - | 0.8839 | 88.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4338 | 43.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.69% | 94.45% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 88.71% | 95.52% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.02% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.49% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.41% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.24% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.21% | 90.00% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 82.02% | 90.48% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.94% | 89.63% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.92% | 80.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.25% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.21% | 96.25% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.17% | 80.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.16% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.84% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.44% | 89.34% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.23% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44139246 |
| LOTUS | LTS0244924 |
| wikiData | Q104985236 |