Cinnabaramide B
| Internal ID | ca15e622-d108-40ad-9efe-662fc383d3c8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H29NO5/c1-3-4-6-11-13(21)14-16(23)20-19(17(24)25-18(14,19)2)15(22)12-9-7-5-8-10-12/h7,9,12-15,21-22H,3-6,8,10-11H2,1-2H3,(H,20,23)/t12-,13?,14+,15+,18+,19+/m1/s1 |
| InChI Key | YZIAPUWXZJLPJK-MOEJHERCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H29NO5 |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL387140 |
| SCHEMBL1066542 |
| BDBM50476099 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6841 | 68.41% |
| Caco-2 | - | 0.7172 | 71.72% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6276 | 62.76% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8853 | 88.53% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | - | 0.8883 | 88.83% |
| P-glycoprotein inhibitior | - | 0.7482 | 74.82% |
| P-glycoprotein substrate | - | 0.5237 | 52.37% |
| CYP3A4 substrate | + | 0.6013 | 60.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.8332 | 83.32% |
| CYP2C9 inhibition | - | 0.8634 | 86.34% |
| CYP2C19 inhibition | - | 0.8378 | 83.78% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.8545 | 85.45% |
| CYP2C8 inhibition | - | 0.6477 | 64.77% |
| CYP inhibitory promiscuity | - | 0.9384 | 93.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5649 | 56.49% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9878 | 98.78% |
| Skin irritation | - | 0.7348 | 73.48% |
| Skin corrosion | - | 0.9129 | 91.29% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4105 | 41.05% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5063 | 50.63% |
| Acute Oral Toxicity (c) | III | 0.5485 | 54.85% |
| Estrogen receptor binding | + | 0.6467 | 64.67% |
| Androgen receptor binding | + | 0.7274 | 72.74% |
| Thyroid receptor binding | - | 0.6408 | 64.08% |
| Glucocorticoid receptor binding | + | 0.6685 | 66.85% |
| Aromatase binding | + | 0.5608 | 56.08% |
| PPAR gamma | - | 0.5809 | 58.09% |
| Honey bee toxicity | - | 0.9539 | 95.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5628 | 56.28% |
| Fish aquatic toxicity | + | 0.9295 | 92.95% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3831201 | P49721 | 20S proteasome |
245 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.51% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.59% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.22% | 92.88% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 92.28% | 90.24% |
| CHEMBL240 | Q12809 | HERG | 89.93% | 89.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.17% | 93.56% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 87.13% | 93.85% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.77% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.45% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.26% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.25% | 96.61% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.12% | 90.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.84% | 91.81% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.65% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.52% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.43% | 93.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.59% | 92.50% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.25% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16109811 |
| LOTUS | LTS0178324 |
| wikiData | Q75067576 |