N-(3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,3]oxazol-2-yl)-3-phenylprop-2-enamide
| Internal ID | 8abc550c-b84e-4089-9a63-619e7be20e03 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | N-(3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,3]oxazol-2-yl)-3-phenylprop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30N2O2/c25-21(17-16-18-12-8-7-9-13-18)24-22-23-19-14-10-5-3-1-2-4-6-11-15-20(19)26-22/h7-9,12-13,16-17,19-20H,1-6,10-11,14-15H2,(H,23,24,25) |
| InChI Key | XZORUNHMSUAKIS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30N2O2 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.230728204 g/mol |
| Topological Polar Surface Area (TPSA) | 50.70 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-(3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,3]oxazol-2-yl)-3-phenylprop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3a4567891011121313a-dodecahydrocyclododecad13oxazol-2-yl-3-phenylprop-2-enamide.jpg "2D Structure of N-(3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d][1,3]oxazol-2-yl)-3-phenylprop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6697 | 66.97% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.5440 | 54.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9346 | 93.46% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6406 | 64.06% |
| P-glycoprotein inhibitior | + | 0.6976 | 69.76% |
| P-glycoprotein substrate | - | 0.9309 | 93.09% |
| CYP3A4 substrate | - | 0.5181 | 51.81% |
| CYP2C9 substrate | + | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.8130 | 81.30% |
| CYP3A4 inhibition | - | 0.9112 | 91.12% |
| CYP2C9 inhibition | - | 0.6691 | 66.91% |
| CYP2C19 inhibition | - | 0.6510 | 65.10% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | - | 0.5799 | 57.99% |
| CYP2C8 inhibition | + | 0.7603 | 76.03% |
| CYP inhibitory promiscuity | - | 0.7405 | 74.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6546 | 65.46% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8111 | 81.11% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5227 | 52.27% |
| skin sensitisation | - | 0.8602 | 86.02% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5878 | 58.78% |
| Acute Oral Toxicity (c) | III | 0.6122 | 61.22% |
| Estrogen receptor binding | + | 0.7053 | 70.53% |
| Androgen receptor binding | + | 0.7555 | 75.55% |
| Thyroid receptor binding | + | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | - | 0.6631 | 66.31% |
| Aromatase binding | + | 0.7597 | 75.97% |
| PPAR gamma | + | 0.6406 | 64.06% |
| Honey bee toxicity | - | 0.9571 | 95.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6145 | 61.45% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.72% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.18% | 81.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.49% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.78% | 83.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.73% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.24% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.40% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.27% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.31% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.12% | 89.00% |
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 | 163061183 |
| LOTUS | LTS0053866 |
| wikiData | Q104201487 |