2-Methoxy-3-(4-methoxyphenyl)-1,2-dihydroindole-3-carboxylic acid
| Internal ID | dd201774-cee5-4468-b863-35514534601c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids |
| IUPAC Name | 2-methoxy-3-(4-methoxyphenyl)-1,2-dihydroindole-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H17NO4/c1-21-12-9-7-11(8-10-12)17(16(19)20)13-5-3-4-6-14(13)18-15(17)22-2/h3-10,15,18H,1-2H3,(H,19,20) |
| InChI Key | ONRNIIUHIVOZHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H17NO4 |
| Molecular Weight | 299.32 g/mol |
| Exact Mass | 299.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | + | 0.8047 | 80.47% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6408 | 64.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5554 | 55.54% |
| P-glycoprotein inhibitior | - | 0.6049 | 60.49% |
| P-glycoprotein substrate | - | 0.8215 | 82.15% |
| CYP3A4 substrate | + | 0.5364 | 53.64% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8129 | 81.29% |
| CYP3A4 inhibition | - | 0.7593 | 75.93% |
| CYP2C9 inhibition | + | 0.5200 | 52.00% |
| CYP2C19 inhibition | - | 0.7684 | 76.84% |
| CYP2D6 inhibition | - | 0.8490 | 84.90% |
| CYP1A2 inhibition | - | 0.7070 | 70.70% |
| CYP2C8 inhibition | - | 0.6229 | 62.29% |
| CYP inhibitory promiscuity | + | 0.5489 | 54.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4397 | 43.97% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.7549 | 75.49% |
| Skin irritation | - | 0.8554 | 85.54% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5341 | 53.41% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9246 | 92.46% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5199 | 51.99% |
| Acute Oral Toxicity (c) | III | 0.6527 | 65.27% |
| Estrogen receptor binding | + | 0.7906 | 79.06% |
| Androgen receptor binding | + | 0.7462 | 74.62% |
| Thyroid receptor binding | + | 0.6812 | 68.12% |
| Glucocorticoid receptor binding | - | 0.4880 | 48.80% |
| Aromatase binding | + | 0.6742 | 67.42% |
| PPAR gamma | + | 0.7954 | 79.54% |
| Honey bee toxicity | - | 0.9576 | 95.76% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9065 | 90.65% |
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 | 97.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.21% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.84% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.48% | 94.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.76% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.34% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.96% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.96% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.88% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.80% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.03% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.78% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76517199 |
| LOTUS | LTS0101574 |
| wikiData | Q104193550 |