Hinduchelin A
| Internal ID | 17ac3744-6186-46f0-ba60-99073c0eaf6e |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles |
| IUPAC Name | 2-(2,3-dimethoxyphenyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-1,3-oxazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22N2O5/c1-13-18(20(25)22-12-16(24)14-8-5-4-6-9-14)23-21(28-13)15-10-7-11-17(26-2)19(15)27-3/h4-11,16,24H,12H2,1-3H3,(H,22,25)/t16-/m1/s1 |
| InChI Key | XLYCPINEMIZSEN-MRXNPFEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22N2O5 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.15287181 g/mol |
| Topological Polar Surface Area (TPSA) | 93.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 2-(2,3-dimethoxyphenyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-1,3-oxazole-4-carboxamide |
| 2-(2,3-dimethoxyphenyl)-N-((2S)-2-hydroxy-2-phenylethyl)-5-methyl-1,3-oxazole-4-carboxamide |
| 2-(2,3-Dimethoxyphenyl)-N-((2S)-2-hydroxy-2-phenylethyl)-5-methyl-1,3-oxazole-4-carboximidate |
| 2-(2,3-Dimethoxyphenyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-1,3-oxazole-4-carboximidate |
| RefChem:146434 |
| CHEMBL4175636 |
| CHEBI:209776 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9059 | 90.59% |
| Caco-2 | - | 0.6128 | 61.28% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7293 | 72.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8974 | 89.74% |
| P-glycoprotein inhibitior | + | 0.6949 | 69.49% |
| P-glycoprotein substrate | - | 0.5084 | 50.84% |
| CYP3A4 substrate | + | 0.5835 | 58.35% |
| CYP2C9 substrate | - | 0.6186 | 61.86% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | + | 0.5354 | 53.54% |
| CYP2C9 inhibition | - | 0.8372 | 83.72% |
| CYP2C19 inhibition | - | 0.6650 | 66.50% |
| CYP2D6 inhibition | - | 0.8276 | 82.76% |
| CYP1A2 inhibition | - | 0.5244 | 52.44% |
| CYP2C8 inhibition | + | 0.5886 | 58.86% |
| CYP inhibitory promiscuity | - | 0.5570 | 55.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9860 | 98.60% |
| Skin irritation | - | 0.8181 | 81.81% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6481 | 64.81% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5200 | 52.00% |
| skin sensitisation | - | 0.8857 | 88.57% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7420 | 74.20% |
| Acute Oral Toxicity (c) | III | 0.6902 | 69.02% |
| Estrogen receptor binding | + | 0.7998 | 79.98% |
| Androgen receptor binding | + | 0.5326 | 53.26% |
| Thyroid receptor binding | + | 0.6893 | 68.93% |
| Glucocorticoid receptor binding | + | 0.8322 | 83.22% |
| Aromatase binding | + | 0.6625 | 66.25% |
| PPAR gamma | + | 0.6896 | 68.96% |
| Honey bee toxicity | - | 0.8053 | 80.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.8072 | 80.72% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.77% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.76% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.87% | 90.20% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.16% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.32% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.03% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.41% | 99.23% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 89.03% | 93.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.02% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.65% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.12% | 94.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 85.91% | 95.39% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.71% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.45% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.30% | 97.50% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 82.06% | 95.72% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.74% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.53% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590038 |
| LOTUS | LTS0272882 |
| wikiData | Q105330533 |