N-[(E)-5-[(2R)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-3-methoxy-5-oxopent-3-enyl]-6,6-dimethylheptanamide
| Internal ID | 8b22802e-50b5-4e41-896a-8ec8765ed2ee |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | N-[(E)-5-[(2R)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-3-methoxy-5-oxopent-3-enyl]-6,6-dimethylheptanamide |
| SMILES (Canonical) | CC(C)(C)CCCCC(=O)NCCC(=CC(=O)N1C(C=CC1=O)CC2=CC=C(C=C2)O)OC |
| SMILES (Isomeric) | CC(C)(C)CCCCC(=O)NCC/C(=C\C(=O)N1[C@@H](C=CC1=O)CC2=CC=C(C=C2)O)/OC |
| InChI | InChI=1S/C26H36N2O5/c1-26(2,3)15-6-5-7-23(30)27-16-14-22(33-4)18-25(32)28-20(10-13-24(28)31)17-19-8-11-21(29)12-9-19/h8-13,18,20,29H,5-7,14-17H2,1-4H3,(H,27,30)/b22-18+/t20-/m0/s1 |
| InChI Key | ATTMLQCPKPSEGH-WDWWVRLLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36N2O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.26242225 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of N-[(E)-5-[(2R)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-3-methoxy-5-oxopent-3-enyl]-6,6-dimethylheptanamide](https://plantaedb.com/storage/docs/compounds/2023/11/33145dc0-816c-11ee-8155-31667a625176.jpg "2D Structure of N-[(E)-5-[(2R)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-3-methoxy-5-oxopent-3-enyl]-6,6-dimethylheptanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | - | 0.8024 | 80.24% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7804 | 78.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.9218 | 92.18% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8617 | 86.17% |
| P-glycoprotein inhibitior | + | 0.7823 | 78.23% |
| P-glycoprotein substrate | + | 0.7355 | 73.55% |
| CYP3A4 substrate | + | 0.6860 | 68.60% |
| CYP2C9 substrate | - | 0.6256 | 62.56% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.7881 | 78.81% |
| CYP2C9 inhibition | - | 0.8596 | 85.96% |
| CYP2C19 inhibition | - | 0.8144 | 81.44% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | - | 0.8849 | 88.49% |
| CYP2C8 inhibition | + | 0.7018 | 70.18% |
| CYP inhibitory promiscuity | - | 0.9010 | 90.10% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6094 | 60.94% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.7708 | 77.08% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6826 | 68.26% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7376 | 73.76% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6175 | 61.75% |
| Acute Oral Toxicity (c) | III | 0.6215 | 62.15% |
| Estrogen receptor binding | + | 0.7365 | 73.65% |
| Androgen receptor binding | + | 0.7485 | 74.85% |
| Thyroid receptor binding | + | 0.5370 | 53.70% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5284 | 52.84% |
| PPAR gamma | + | 0.6628 | 66.28% |
| Honey bee toxicity | - | 0.8046 | 80.46% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9350 | 93.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.40% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.67% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.37% | 85.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.79% | 85.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.55% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.00% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.60% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.92% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.86% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.23% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.87% | 96.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.51% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.43% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.15% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.09% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.29% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.38% | 97.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.06% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44471015 |
| LOTUS | LTS0028052 |
| wikiData | Q104918679 |