Daryamide C
| Internal ID | f11744f6-05e8-4a95-a78e-dff7b41047d5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (2E,4E)-N-[3-(3-amino-3-oxopropyl)-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-6-methylhepta-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22N2O4/c1-12(2)5-3-4-6-16(22)19-13-11-17(23,9-7-14(13)20)10-8-15(18)21/h3-7,9,11-12,23H,8,10H2,1-2H3,(H2,18,21)(H,19,22)/b5-3+,6-4+ |
| InChI Key | ZQYBDDWUEWCXIM-GGWOSOGESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H22N2O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| (2E,4E)-N-(3-(3-amino-3-oxopropyl)-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl)-6-methylhepta-2,4-dienamide |
| (2E,4E)-N-[3-(3-amino-3-oxopropyl)-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-6-methylhepta-2,4-dienamide |
| RefChem:130976 |
| 918785-43-0 |
| CHEMBL463898 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7875 | 78.75% |
| Caco-2 | - | 0.7194 | 71.94% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8186 | 81.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9074 | 90.74% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9160 | 91.60% |
| BSEP inhibitior | - | 0.5103 | 51.03% |
| P-glycoprotein inhibitior | - | 0.8613 | 86.13% |
| P-glycoprotein substrate | - | 0.5986 | 59.86% |
| CYP3A4 substrate | + | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.9009 | 90.09% |
| CYP2C9 inhibition | - | 0.8534 | 85.34% |
| CYP2C19 inhibition | - | 0.8336 | 83.36% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9228 | 92.28% |
| CYP2C8 inhibition | - | 0.8497 | 84.97% |
| CYP inhibitory promiscuity | - | 0.7987 | 79.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8636 | 86.36% |
| Carcinogenicity (trinary) | Non-required | 0.6550 | 65.50% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9884 | 98.84% |
| Skin irritation | - | 0.7912 | 79.12% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.8511 | 85.11% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5980 | 59.80% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | + | 0.7113 | 71.13% |
| Androgen receptor binding | + | 0.5562 | 55.62% |
| Thyroid receptor binding | + | 0.5607 | 56.07% |
| Glucocorticoid receptor binding | + | 0.5792 | 57.92% |
| Aromatase binding | + | 0.5915 | 59.15% |
| PPAR gamma | + | 0.6177 | 61.77% |
| Honey bee toxicity | - | 0.9343 | 93.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6402 | 64.02% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.53% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.40% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.78% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.45% | 83.10% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 88.90% | 80.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.70% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.37% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.63% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.04% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.76% | 85.30% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.95% | 100.00% |
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 | 16099483 |
| LOTUS | LTS0118343 |
| wikiData | Q75052715 |