2,3-dihydroxy-N-methoxy-6-propylbenzamide
| Internal ID | 32f487ef-6051-4f8d-a5aa-25cc63aeb923 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 2,3-dihydroxy-N-methoxy-6-propylbenzamide |
| SMILES (Canonical) | CCCC1=C(C(=C(C=C1)O)O)C(=O)NOC |
| SMILES (Isomeric) | CCCC1=C(C(=C(C=C1)O)O)C(=O)NOC |
| InChI | InChI=1S/C11H15NO4/c1-3-4-7-5-6-8(13)10(14)9(7)11(15)12-16-2/h5-6,13-14H,3-4H2,1-2H3,(H,12,15) |
| InChI Key | CWWXVYYTUQBMKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H15NO4 |
| Molecular Weight | 225.24 g/mol |
| Exact Mass | 225.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| RefChem:81759 |
| CHEBI:197562 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8247 | 82.47% |
| Caco-2 | + | 0.6944 | 69.44% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7975 | 79.75% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9364 | 93.64% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.9190 | 91.90% |
| P-glycoprotein inhibitior | - | 0.9435 | 94.35% |
| P-glycoprotein substrate | - | 0.5913 | 59.13% |
| CYP3A4 substrate | - | 0.5807 | 58.07% |
| CYP2C9 substrate | - | 0.6256 | 62.56% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.8578 | 85.78% |
| CYP2C9 inhibition | - | 0.7843 | 78.43% |
| CYP2C19 inhibition | - | 0.7809 | 78.09% |
| CYP2D6 inhibition | - | 0.7839 | 78.39% |
| CYP1A2 inhibition | - | 0.5442 | 54.42% |
| CYP2C8 inhibition | - | 0.6486 | 64.86% |
| CYP inhibitory promiscuity | - | 0.8091 | 80.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6623 | 66.23% |
| Carcinogenicity (trinary) | Non-required | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.6670 | 66.70% |
| Skin irritation | - | 0.7837 | 78.37% |
| Skin corrosion | - | 0.9362 | 93.62% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5700 | 57.00% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5724 | 57.24% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6863 | 68.63% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6529 | 65.29% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | + | 0.7469 | 74.69% |
| Androgen receptor binding | + | 0.5696 | 56.96% |
| Thyroid receptor binding | + | 0.5481 | 54.81% |
| Glucocorticoid receptor binding | + | 0.6373 | 63.73% |
| Aromatase binding | - | 0.6914 | 69.14% |
| PPAR gamma | - | 0.5331 | 53.31% |
| Honey bee toxicity | - | 0.9546 | 95.46% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7506 | 75.06% |
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 | 96.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.47% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.45% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.42% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.79% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.62% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.50% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 132542146 |
| LOTUS | LTS0194582 |
| wikiData | Q77138856 |