Isomalyngamide A
| Internal ID | 5ca9cf6f-dd15-43a4-a8fa-a689e24fc039 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (E,7S)-N-[(E,2Z)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20-,25-18+/t24-/m0/s1 |
| InChI Key | MCGPGUSLTPAGCR-DINDZMPHSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C29H45ClN2O6 |
| Molecular Weight | 553.10 g/mol |
| Exact Mass | 552.2966149 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| CHEMBL2147270 |
| DTXSID901046525 |
| (E,7S)-N-[(E,2Z)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9736 | 97.36% |
| Caco-2 | - | 0.6696 | 66.96% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6830 | 68.30% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8416 | 84.16% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9808 | 98.08% |
| P-glycoprotein inhibitior | + | 0.8528 | 85.28% |
| P-glycoprotein substrate | + | 0.7032 | 70.32% |
| CYP3A4 substrate | + | 0.7124 | 71.24% |
| CYP2C9 substrate | - | 0.6142 | 61.42% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.7677 | 76.77% |
| CYP2C9 inhibition | - | 0.8667 | 86.67% |
| CYP2C19 inhibition | - | 0.6413 | 64.13% |
| CYP2D6 inhibition | - | 0.8902 | 89.02% |
| CYP1A2 inhibition | - | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.5929 | 59.29% |
| CYP inhibitory promiscuity | - | 0.9361 | 93.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7538 | 75.38% |
| Carcinogenicity (trinary) | Non-required | 0.4826 | 48.26% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9411 | 94.11% |
| Skin irritation | - | 0.7897 | 78.97% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8300 | 83.00% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6090 | 60.90% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5315 | 53.15% |
| Acute Oral Toxicity (c) | III | 0.6685 | 66.85% |
| Estrogen receptor binding | + | 0.7419 | 74.19% |
| Androgen receptor binding | + | 0.6174 | 61.74% |
| Thyroid receptor binding | - | 0.5187 | 51.87% |
| Glucocorticoid receptor binding | + | 0.7849 | 78.49% |
| Aromatase binding | + | 0.5545 | 55.45% |
| PPAR gamma | - | 0.4855 | 48.55% |
| Honey bee toxicity | - | 0.7783 | 77.83% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7223 | 72.23% |
| Fish aquatic toxicity | + | 0.7604 | 76.04% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.20% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.76% | 94.45% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 93.48% | 96.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.19% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.02% | 94.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.30% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.87% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.26% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.23% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.64% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.50% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.42% | 96.77% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.30% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.61% | 90.71% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.02% | 95.52% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.55% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.53% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.58% | 93.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.56% | 92.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.04% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10626553 |
| LOTUS | LTS0142258 |
| wikiData | Q77493509 |