2-[2-[2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-1,3-oxazol-4-yl]-2-oxoethyl]-5-methyl-N-penta-2,4-dienyl-1,3-oxazole-4-carboxamide
| Internal ID | a414ff54-b24f-4958-ab30-b80185ecf9db |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 2-[2-[2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-1,3-oxazol-4-yl]-2-oxoethyl]-5-methyl-N-penta-2,4-dienyl-1,3-oxazole-4-carboxamide |
| SMILES (Canonical) | CC1=C(N=C(O1)CC(=O)C2=C(OC(=N2)C=CC3=CC(=C(C=C3)OC)OC)C)C(=O)NCC=CC=C |
| SMILES (Isomeric) | CC1=C(N=C(O1)CC(=O)C2=C(OC(=N2)C=CC3=CC(=C(C=C3)OC)OC)C)C(=O)NCC=CC=C |
| InChI | InChI=1S/C26H27N3O6/c1-6-7-8-13-27-26(31)25-17(3)35-23(29-25)15-19(30)24-16(2)34-22(28-24)12-10-18-9-11-20(32-4)21(14-18)33-5/h6-12,14H,1,13,15H2,2-5H3,(H,27,31) |
| InChI Key | UITIGNAMFIILBO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H27N3O6 |
| Molecular Weight | 477.50 g/mol |
| Exact Mass | 477.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[2-[2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-1,3-oxazol-4-yl]-2-oxoethyl]-5-methyl-N-penta-2,4-dienyl-1,3-oxazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/7d66e260-8620-11ee-ac48-a770ffe10b7e.jpg "2D Structure of 2-[2-[2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-1,3-oxazol-4-yl]-2-oxoethyl]-5-methyl-N-penta-2,4-dienyl-1,3-oxazole-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | - | 0.7787 | 77.87% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6290 | 62.90% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9781 | 97.81% |
| P-glycoprotein inhibitior | + | 0.8585 | 85.85% |
| P-glycoprotein substrate | - | 0.5420 | 54.20% |
| CYP3A4 substrate | + | 0.6320 | 63.20% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | + | 0.6836 | 68.36% |
| CYP2C9 inhibition | - | 0.7464 | 74.64% |
| CYP2C19 inhibition | - | 0.6855 | 68.55% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.5292 | 52.92% |
| CYP2C8 inhibition | + | 0.6983 | 69.83% |
| CYP inhibitory promiscuity | + | 0.5793 | 57.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.5701 | 57.01% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.8077 | 80.77% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8831 | 88.31% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6083 | 60.83% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7642 | 76.42% |
| Acute Oral Toxicity (c) | III | 0.6640 | 66.40% |
| Estrogen receptor binding | + | 0.9077 | 90.77% |
| Androgen receptor binding | + | 0.6102 | 61.02% |
| Thyroid receptor binding | + | 0.7178 | 71.78% |
| Glucocorticoid receptor binding | + | 0.8342 | 83.42% |
| Aromatase binding | + | 0.5465 | 54.65% |
| PPAR gamma | + | 0.7204 | 72.04% |
| Honey bee toxicity | - | 0.6671 | 66.71% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5476 | 54.76% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.17% | 96.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.63% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.90% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.69% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.64% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.16% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.42% | 90.20% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.94% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.85% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.24% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.80% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.10% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.13% | 95.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.75% | 97.53% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.56% | 89.62% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.40% | 96.00% |
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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| PubChem | 74426588 |
| LOTUS | LTS0032921 |
| wikiData | Q104198248 |