3-(4-hydroxyphenyl)-N-[2-(1H-indol-2-yl)ethyl]prop-2-enamide
| Internal ID | 4c5908ba-55f3-42b8-9f48-75b1c16b6b00 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3-(4-hydroxyphenyl)-N-[2-(1H-indol-2-yl)ethyl]prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18N2O2/c22-17-8-5-14(6-9-17)7-10-19(23)20-12-11-16-13-15-3-1-2-4-18(15)21-16/h1-10,13,21-22H,11-12H2,(H,20,23) |
| InChI Key | BIFAPBYCXNQRFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18N2O2 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-(4-hydroxyphenyl)-N-[2-(1H-indol-2-yl)ethyl]prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-hydroxyphenyl-n-2-1h-indol-2-ylethylprop-2-enamide.jpg "2D Structure of 3-(4-hydroxyphenyl)-N-[2-(1H-indol-2-yl)ethyl]prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5132 | 51.32% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6023 | 60.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7707 | 77.07% |
| P-glycoprotein inhibitior | - | 0.7995 | 79.95% |
| P-glycoprotein substrate | - | 0.6518 | 65.18% |
| CYP3A4 substrate | + | 0.5214 | 52.14% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8180 | 81.80% |
| CYP3A4 inhibition | + | 0.6973 | 69.73% |
| CYP2C9 inhibition | + | 0.5245 | 52.45% |
| CYP2C19 inhibition | - | 0.6842 | 68.42% |
| CYP2D6 inhibition | + | 0.5566 | 55.66% |
| CYP1A2 inhibition | + | 0.6450 | 64.50% |
| CYP2C8 inhibition | + | 0.8536 | 85.36% |
| CYP inhibitory promiscuity | + | 0.8893 | 88.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6030 | 60.30% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.8067 | 80.67% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8098 | 80.98% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7270 | 72.70% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6935 | 69.35% |
| Acute Oral Toxicity (c) | III | 0.5716 | 57.16% |
| Estrogen receptor binding | + | 0.8657 | 86.57% |
| Androgen receptor binding | + | 0.8937 | 89.37% |
| Thyroid receptor binding | - | 0.6293 | 62.93% |
| Glucocorticoid receptor binding | - | 0.6782 | 67.82% |
| Aromatase binding | + | 0.7384 | 73.84% |
| PPAR gamma | + | 0.7472 | 74.72% |
| Honey bee toxicity | - | 0.9105 | 91.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7474 | 74.74% |
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 | 98.49% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 97.31% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 94.55% | 89.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.13% | 94.75% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 89.69% | 97.03% |
| CHEMBL2568 | P06737 | Liver glycogen phosphorylase | 89.28% | 96.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.71% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.55% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.74% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.76% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.42% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.73% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.87% | 98.59% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.67% | 90.20% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.84% | 96.67% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.78% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 81.06% | 89.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162952681 |
| LOTUS | LTS0190335 |
| wikiData | Q104936425 |