Calyxamine B
| Internal ID | 3574c7a5-819d-4b6c-a543-cfc0a353e83e |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | 1-(2,2,6,6-tetramethylpiperidin-4-ylidene)propan-2-one |
| SMILES (Canonical) | CC(=O)C=C1CC(NC(C1)(C)C)(C)C |
| SMILES (Isomeric) | CC(=O)C=C1CC(NC(C1)(C)C)(C)C |
| InChI | InChI=1S/C12H21NO/c1-9(14)6-10-7-11(2,3)13-12(4,5)8-10/h6,13H,7-8H2,1-5H3 |
| InChI Key | IIIRMHBNGRZGTN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H21NO |
| Molecular Weight | 195.30 g/mol |
| Exact Mass | 195.162314293 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 150710-72-8 |
| 1-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YLIDENE)PROPAN-2-ONE |
| 1-(2,2,6,6-Tetramethyl-4-piperidinylidene)-2-propanone |
| CalyxamineB |
| SCHEMBL10430901 |
| HY-N3526 |
| AKOS032948675 |
| FS-10403 |
| CS-0023765 |
| 2-Propanone, 1-(2,2,6,6-tetramethyl-4-piperidinylidene)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8667 | 86.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5879 | 58.79% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9475 | 94.75% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8727 | 87.27% |
| P-glycoprotein inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein substrate | - | 0.9557 | 95.57% |
| CYP3A4 substrate | - | 0.5725 | 57.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7673 | 76.73% |
| CYP3A4 inhibition | - | 0.9250 | 92.50% |
| CYP2C9 inhibition | - | 0.6646 | 66.46% |
| CYP2C19 inhibition | - | 0.7126 | 71.26% |
| CYP2D6 inhibition | - | 0.8211 | 82.11% |
| CYP1A2 inhibition | - | 0.7896 | 78.96% |
| CYP2C8 inhibition | - | 0.9770 | 97.70% |
| CYP inhibitory promiscuity | - | 0.6496 | 64.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.8354 | 83.54% |
| Eye irritation | + | 0.6903 | 69.03% |
| Skin irritation | - | 0.5558 | 55.58% |
| Skin corrosion | + | 0.6521 | 65.21% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7247 | 72.47% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5929 | 59.29% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6523 | 65.23% |
| Acute Oral Toxicity (c) | III | 0.7786 | 77.86% |
| Estrogen receptor binding | - | 0.8360 | 83.60% |
| Androgen receptor binding | - | 0.7851 | 78.51% |
| Thyroid receptor binding | - | 0.7359 | 73.59% |
| Glucocorticoid receptor binding | - | 0.7370 | 73.70% |
| Aromatase binding | - | 0.8373 | 83.73% |
| PPAR gamma | - | 0.7855 | 78.55% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5916 | 59.16% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.90% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.07% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.75% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.87% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.47% | 91.19% |
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 | 10703017 |
| LOTUS | LTS0226478 |
| wikiData | Q105113538 |