cinnabaramide D
| Internal ID | 20e31b98-fe70-4c52-837a-85d82ec77f72 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CCCCCC(C1C(=O)NC(C1(C)O)(C(C2CCCC=C2)O)C(=O)O)O |
| SMILES (Isomeric) | CCCCCC([C@H]1C(=O)N[C@@]([C@@]1(C)O)([C@H]([C@H]2CCCC=C2)O)C(=O)O)O |
| InChI | InChI=1S/C19H31NO6/c1-3-4-6-11-13(21)14-16(23)20-19(17(24)25,18(14,2)26)15(22)12-9-7-5-8-10-12/h7,9,12-15,21-22,26H,3-6,8,10-11H2,1-2H3,(H,20,23)(H,24,25)/t12-,13?,14+,15+,18+,19+/m1/s1 |
| InChI Key | HZMVPYGKRJDSSJ-MOEJHERCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H31NO6 |
| Molecular Weight | 369.50 g/mol |
| Exact Mass | 369.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| CHEMBL374495 |
| SCHEMBL1060979 |
| BDBM50476094 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8522 | 85.22% |
| Caco-2 | - | 0.8155 | 81.55% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7976 | 79.76% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | - | 0.9269 | 92.69% |
| P-glycoprotein inhibitior | - | 0.7921 | 79.21% |
| P-glycoprotein substrate | + | 0.5143 | 51.43% |
| CYP3A4 substrate | + | 0.5882 | 58.82% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.8265 | 82.65% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.8653 | 86.53% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8822 | 88.22% |
| CYP2C8 inhibition | - | 0.7037 | 70.37% |
| CYP inhibitory promiscuity | - | 0.8824 | 88.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6519 | 65.19% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9853 | 98.53% |
| Skin irritation | - | 0.7370 | 73.70% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.7837 | 78.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4517 | 45.17% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5629 | 56.29% |
| Estrogen receptor binding | + | 0.6916 | 69.16% |
| Androgen receptor binding | + | 0.6988 | 69.88% |
| Thyroid receptor binding | - | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.6556 | 65.56% |
| Aromatase binding | + | 0.5959 | 59.59% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9656 | 96.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5325 | 53.25% |
| Fish aquatic toxicity | + | 0.9267 | 92.67% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3831201 | P49721 | 20S proteasome |
100 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.81% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.31% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.43% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.12% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.90% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.52% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.36% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.06% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.07% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.23% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.61% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.92% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.73% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.69% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.40% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.12% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16109812 |
| LOTUS | LTS0019644 |
| wikiData | Q77512830 |