Cinnabaramide C
| Internal ID | 4936eae0-dd13-4e97-88f1-b5b2fabc0287 |
| 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-[[(1R)-cyclohex-2-en-1-yl]methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H29NO3/c1-3-4-5-9-12-15-16(21)20-19(17(22)23-18(15,19)2)13-14-10-7-6-8-11-14/h7,10,14-15H,3-6,8-9,11-13H2,1-2H3,(H,20,21)/t14-,15+,18+,19+/m1/s1 |
| InChI Key | HRIJMKFCVROBTA-PDWMJMLSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H29NO3 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL221018 |
| SCHEMBL1059650 |
| BDBM50476096 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.6300 | 63.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5601 | 56.01% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein inhibitior | - | 0.7634 | 76.34% |
| P-glycoprotein substrate | - | 0.5690 | 56.90% |
| CYP3A4 substrate | + | 0.6086 | 60.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.8642 | 86.42% |
| CYP2C9 inhibition | - | 0.7699 | 76.99% |
| CYP2C19 inhibition | - | 0.7365 | 73.65% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.7750 | 77.50% |
| CYP2C8 inhibition | - | 0.5758 | 57.58% |
| CYP inhibitory promiscuity | - | 0.6922 | 69.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5756 | 57.56% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9836 | 98.36% |
| Skin irritation | - | 0.7351 | 73.51% |
| Skin corrosion | - | 0.8968 | 89.68% |
| Ames mutagenesis | - | 0.8337 | 83.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7526 | 75.26% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7974 | 79.74% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6789 | 67.89% |
| Acute Oral Toxicity (c) | III | 0.5851 | 58.51% |
| Estrogen receptor binding | + | 0.5533 | 55.33% |
| Androgen receptor binding | + | 0.7331 | 73.31% |
| Thyroid receptor binding | - | 0.6203 | 62.03% |
| Glucocorticoid receptor binding | + | 0.6227 | 62.27% |
| Aromatase binding | - | 0.5279 | 52.79% |
| PPAR gamma | - | 0.5356 | 53.56% |
| Honey bee toxicity | - | 0.9335 | 93.35% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7925 | 79.25% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3831201 | P49721 | 20S proteasome |
12 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.69% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.29% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.06% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.15% | 90.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.70% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.96% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.60% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.16% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.84% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.40% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.13% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.25% | 88.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.88% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.51% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.76% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9973253 |
| LOTUS | LTS0149355 |
| wikiData | Q77373007 |