Ciliatamide C
| Internal ID | c684ecb0-a900-4b4b-8d33-35d35dd0e163 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]-3-phenylpropan-2-yl]dec-9-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37N3O3/c1-3-4-5-6-7-8-12-17-23(29)28(2)22(19-20-14-10-9-11-15-20)25(31)27-21-16-13-18-26-24(21)30/h3,9-11,14-15,21-22H,1,4-8,12-13,16-19H2,2H3,(H,26,30)(H,27,31)/t21-,22-/m0/s1 |
| InChI Key | KBRMYAFKZQPUNJ-VXKWHMMOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H37N3O3 |
| Molecular Weight | 427.60 g/mol |
| Exact Mass | 427.28349205 g/mol |
| Topological Polar Surface Area (TPSA) | 78.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| CHEMBL403314 |
| N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]-3-phenylpropan-2-yl]dec-9-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7679 | 76.79% |
| Caco-2 | - | 0.8546 | 85.46% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6571 | 65.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9195 | 91.95% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.8254 | 82.54% |
| OCT2 inhibitior | - | 0.7314 | 73.14% |
| BSEP inhibitior | + | 0.8784 | 87.84% |
| P-glycoprotein inhibitior | + | 0.7240 | 72.40% |
| P-glycoprotein substrate | + | 0.6484 | 64.84% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 0.7799 | 77.99% |
| CYP2D6 substrate | - | 0.8079 | 80.79% |
| CYP3A4 inhibition | + | 0.5376 | 53.76% |
| CYP2C9 inhibition | - | 0.7670 | 76.70% |
| CYP2C19 inhibition | - | 0.7169 | 71.69% |
| CYP2D6 inhibition | - | 0.8765 | 87.65% |
| CYP1A2 inhibition | - | 0.9768 | 97.68% |
| CYP2C8 inhibition | - | 0.7140 | 71.40% |
| CYP inhibitory promiscuity | - | 0.9586 | 95.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6561 | 65.61% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | - | 0.7554 | 75.54% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8456 | 84.56% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8979 | 89.79% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6577 | 65.77% |
| Acute Oral Toxicity (c) | III | 0.6676 | 66.76% |
| Estrogen receptor binding | - | 0.5399 | 53.99% |
| Androgen receptor binding | + | 0.5255 | 52.55% |
| Thyroid receptor binding | - | 0.6867 | 68.67% |
| Glucocorticoid receptor binding | + | 0.5953 | 59.53% |
| Aromatase binding | - | 0.6678 | 66.78% |
| PPAR gamma | + | 0.5345 | 53.45% |
| Honey bee toxicity | - | 0.8575 | 85.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7852 | 78.52% |
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 | 99.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.72% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.76% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.74% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.15% | 97.64% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.06% | 93.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 87.99% | 98.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.79% | 90.08% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.74% | 89.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.95% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.17% | 90.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.08% | 92.97% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.13% | 98.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.70% | 93.99% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.50% | 95.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.04% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.86% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.35% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.43% | 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 | 24854118 |
| LOTUS | LTS0094560 |
| wikiData | Q105138493 |