N-[2-(4-hydroxyphenyl)ethyl]-2-(3-oxo-2-pent-2-enylcyclopentyl)acetamide
| Internal ID | f75507e4-d1b8-4bea-a4b0-33eb6f6c2ed7 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | N-[2-(4-hydroxyphenyl)ethyl]-2-(3-oxo-2-pent-2-enylcyclopentyl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H27NO3/c1-2-3-4-5-18-16(8-11-19(18)23)14-20(24)21-13-12-15-6-9-17(22)10-7-15/h3-4,6-7,9-10,16,18,22H,2,5,8,11-14H2,1H3,(H,21,24) |
| InChI Key | DNLPTOWLEMOQEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27NO3 |
| Molecular Weight | 329.40 g/mol |
| Exact Mass | 329.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[2-(4-hydroxyphenyl)ethyl]-2-(3-oxo-2-pent-2-enylcyclopentyl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-4-hydroxyphenylethyl-2-3-oxo-2-pent-2-enylcyclopentylacetamide.jpg "2D Structure of N-[2-(4-hydroxyphenyl)ethyl]-2-(3-oxo-2-pent-2-enylcyclopentyl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5583 | 55.83% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8889 | 88.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5741 | 57.41% |
| P-glycoprotein inhibitior | - | 0.7568 | 75.68% |
| P-glycoprotein substrate | + | 0.7216 | 72.16% |
| CYP3A4 substrate | + | 0.5900 | 59.00% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8257 | 82.57% |
| CYP3A4 inhibition | + | 0.5900 | 59.00% |
| CYP2C9 inhibition | - | 0.6423 | 64.23% |
| CYP2C19 inhibition | - | 0.5971 | 59.71% |
| CYP2D6 inhibition | - | 0.7398 | 73.98% |
| CYP1A2 inhibition | - | 0.6151 | 61.51% |
| CYP2C8 inhibition | + | 0.5963 | 59.63% |
| CYP inhibitory promiscuity | - | 0.6467 | 64.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6281 | 62.81% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9873 | 98.73% |
| Skin irritation | - | 0.6981 | 69.81% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3783 | 37.83% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5321 | 53.21% |
| skin sensitisation | - | 0.8959 | 89.59% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7715 | 77.15% |
| Acute Oral Toxicity (c) | III | 0.7132 | 71.32% |
| Estrogen receptor binding | + | 0.5528 | 55.28% |
| Androgen receptor binding | + | 0.7996 | 79.96% |
| Thyroid receptor binding | - | 0.5747 | 57.47% |
| Glucocorticoid receptor binding | - | 0.6015 | 60.15% |
| Aromatase binding | + | 0.5244 | 52.44% |
| PPAR gamma | - | 0.5771 | 57.71% |
| Honey bee toxicity | - | 0.8995 | 89.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8139 | 81.39% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.29% | 99.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.41% | 96.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.42% | 94.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.87% | 89.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 87.06% | 86.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.06% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.45% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.43% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.05% | 90.71% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 81.23% | 95.42% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.21% | 85.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.20% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75072078 |
| LOTUS | LTS0202921 |
| wikiData | Q104985627 |