methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl]hex-1-enyl]carbamate
| Internal ID | e08b92e0-c772-4add-b983-a2340c4ac772 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl]hex-1-enyl]carbamate |
| SMILES (Canonical) | CCCCC(=CC=C(C)C(=O)C1=C(OC(=CC1=O)C(C)CCC=CNC(=O)OC)O)C |
| SMILES (Isomeric) | CCCC/C(=C/C=C(\C)/C(=O)C1=C(OC(=CC1=O)[C@H](C)CC/C=C/NC(=O)OC)O)/C |
| InChI | InChI=1S/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,28H,6-8,10-11H2,1-5H3,(H,25,29)/b14-9+,16-12+,18-13+/t17-/m1/s1 |
| InChI Key | QGVPFCJNKMEFPM-WXFBSNOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33NO6 |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl]hex-1-enyl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/05cea220-82e4-11ee-b623-75f0f28cbb86.jpg "2D Structure of methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-6-hydroxy-4-oxopyran-2-yl]hex-1-enyl]carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.5912 | 59.12% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7066 | 70.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7608 | 76.08% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.8199 | 81.99% |
| P-glycoprotein inhibitior | + | 0.7916 | 79.16% |
| P-glycoprotein substrate | + | 0.5254 | 52.54% |
| CYP3A4 substrate | + | 0.6233 | 62.33% |
| CYP2C9 substrate | + | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | + | 0.7034 | 70.34% |
| CYP2C9 inhibition | - | 0.5343 | 53.43% |
| CYP2C19 inhibition | + | 0.5081 | 50.81% |
| CYP2D6 inhibition | - | 0.8249 | 82.49% |
| CYP1A2 inhibition | - | 0.5861 | 58.61% |
| CYP2C8 inhibition | + | 0.4459 | 44.59% |
| CYP inhibitory promiscuity | + | 0.6017 | 60.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8615 | 86.15% |
| Carcinogenicity (trinary) | Non-required | 0.6346 | 63.46% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9589 | 95.89% |
| Skin irritation | - | 0.7854 | 78.54% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7509 | 75.09% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8492 | 84.92% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4502 | 45.02% |
| Acute Oral Toxicity (c) | III | 0.4698 | 46.98% |
| Estrogen receptor binding | + | 0.5409 | 54.09% |
| Androgen receptor binding | + | 0.8188 | 81.88% |
| Thyroid receptor binding | - | 0.5066 | 50.66% |
| Glucocorticoid receptor binding | + | 0.6998 | 69.98% |
| Aromatase binding | - | 0.4825 | 48.25% |
| PPAR gamma | + | 0.6510 | 65.10% |
| Honey bee toxicity | - | 0.8848 | 88.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.71% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.62% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.59% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.26% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.11% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.46% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.30% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.13% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.70% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.38% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.22% | 91.19% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.28% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.26% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.70% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.15% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6439830 |
| LOTUS | LTS0159685 |
| wikiData | Q105220696 |