Ciliatamide B
| Internal ID | cc6329f5-953f-4b2a-a4a9-41bd37c3c35f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | N-methyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]octanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37N3O3/c1-3-4-5-6-10-16-22(28)27(2)21(18-19-13-8-7-9-14-19)24(30)26-20-15-11-12-17-25-23(20)29/h7-9,13-14,20-21H,3-6,10-12,15-18H2,1-2H3,(H,25,29)(H,26,30)/t20-,21-/m1/s1 |
| InChI Key | FNPKNWJUFWGJJV-NHCUHLMSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H37N3O3 |
| Molecular Weight | 415.60 g/mol |
| Exact Mass | 415.28349205 g/mol |
| Topological Polar Surface Area (TPSA) | 78.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| (R,R)-ciliatamide B |
| N-methyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]octanamide |
| Nalpha-methyl-Nalpha-octanoyl-N-[(3R)-2-oxoazepan-3-yl]-D-phenylalaninamide |
| CHEBI:65631 |
| DTXSID401122413 |
| Q27134100 |
| (alphaR)-N-[(3R)-Hexahydro-2-oxo-1H-azepin-3-yl]-alpha-[methyl(1-oxooctyl)amino]benzenepropanamide |
| 1008161-87-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8915 | 89.15% |
| Caco-2 | - | 0.7849 | 78.49% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4795 | 47.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9154 | 91.54% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7805 | 78.05% |
| P-glycoprotein inhibitior | + | 0.7163 | 71.63% |
| P-glycoprotein substrate | + | 0.7251 | 72.51% |
| CYP3A4 substrate | + | 0.6284 | 62.84% |
| CYP2C9 substrate | - | 0.8273 | 82.73% |
| CYP2D6 substrate | - | 0.8318 | 83.18% |
| CYP3A4 inhibition | - | 0.6655 | 66.55% |
| CYP2C9 inhibition | - | 0.8048 | 80.48% |
| CYP2C19 inhibition | - | 0.7391 | 73.91% |
| CYP2D6 inhibition | - | 0.8841 | 88.41% |
| CYP1A2 inhibition | - | 0.9476 | 94.76% |
| CYP2C8 inhibition | - | 0.7563 | 75.63% |
| CYP inhibitory promiscuity | - | 0.9820 | 98.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7150 | 71.50% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | - | 0.7728 | 77.28% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8215 | 82.15% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9073 | 90.73% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6339 | 63.39% |
| Acute Oral Toxicity (c) | III | 0.7277 | 72.77% |
| Estrogen receptor binding | - | 0.5845 | 58.45% |
| Androgen receptor binding | + | 0.5790 | 57.90% |
| Thyroid receptor binding | - | 0.6791 | 67.91% |
| Glucocorticoid receptor binding | - | 0.5605 | 56.05% |
| Aromatase binding | - | 0.6509 | 65.09% |
| PPAR gamma | - | 0.5145 | 51.45% |
| Honey bee toxicity | - | 0.9443 | 94.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6550 | 65.50% |
| Fish aquatic toxicity | + | 0.7897 | 78.97% |
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 | 99.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.48% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.12% | 93.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.59% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.35% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.18% | 93.03% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.65% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.94% | 93.56% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.56% | 98.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.07% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.40% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.25% | 90.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.70% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.91% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.91% | 98.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.48% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.47% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.76% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.28% | 98.75% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.19% | 89.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25112530 |
| LOTUS | LTS0119287 |
| wikiData | Q27134100 |