3-[4-[4-Hydroxy-4-(hydroxymethyl)cyclohexyl]furan-2-yl]-2-methylprop-2-enamide
| Internal ID | 928f895d-080e-416c-bc85-6e1318bc831c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | 3-[4-[4-hydroxy-4-(hydroxymethyl)cyclohexyl]furan-2-yl]-2-methylprop-2-enamide |
| SMILES (Canonical) | CC(=CC1=CC(=CO1)C2CCC(CC2)(CO)O)C(=O)N |
| SMILES (Isomeric) | CC(=CC1=CC(=CO1)C2CCC(CC2)(CO)O)C(=O)N |
| InChI | InChI=1S/C15H21NO4/c1-10(14(16)18)6-13-7-12(8-20-13)11-2-4-15(19,9-17)5-3-11/h6-8,11,17,19H,2-5,9H2,1H3,(H2,16,18) |
| InChI Key | HWRRWZCNCOHDDZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H21NO4 |
| Molecular Weight | 279.33 g/mol |
| Exact Mass | 279.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 96.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[4-[4-Hydroxy-4-(hydroxymethyl)cyclohexyl]furan-2-yl]-2-methylprop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-4-hydroxy-4-hydroxymethylcyclohexylfuran-2-yl-2-methylprop-2-enamide.jpg "2D Structure of 3-[4-[4-Hydroxy-4-(hydroxymethyl)cyclohexyl]furan-2-yl]-2-methylprop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | - | 0.7320 | 73.20% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9219 | 92.19% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6682 | 66.82% |
| P-glycoprotein inhibitior | - | 0.9647 | 96.47% |
| P-glycoprotein substrate | - | 0.7948 | 79.48% |
| CYP3A4 substrate | + | 0.5567 | 55.67% |
| CYP2C9 substrate | + | 0.5994 | 59.94% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.9259 | 92.59% |
| CYP2C9 inhibition | - | 0.7784 | 77.84% |
| CYP2C19 inhibition | - | 0.7263 | 72.63% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.8181 | 81.81% |
| CYP2C8 inhibition | - | 0.6857 | 68.57% |
| CYP inhibitory promiscuity | - | 0.8825 | 88.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5738 | 57.38% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8530 | 85.30% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6121 | 61.21% |
| skin sensitisation | - | 0.8272 | 82.72% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6249 | 62.49% |
| Acute Oral Toxicity (c) | III | 0.6478 | 64.78% |
| Estrogen receptor binding | + | 0.7592 | 75.92% |
| Androgen receptor binding | + | 0.5377 | 53.77% |
| Thyroid receptor binding | - | 0.4919 | 49.19% |
| Glucocorticoid receptor binding | + | 0.7887 | 78.87% |
| Aromatase binding | + | 0.7234 | 72.34% |
| PPAR gamma | + | 0.7867 | 78.67% |
| Honey bee toxicity | - | 0.9142 | 91.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4918 | 49.18% |
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 | 98.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.08% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.60% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.19% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.87% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.70% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.71% | 96.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.21% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.15% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.97% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.26% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163065187 |
| LOTUS | LTS0217841 |
| wikiData | Q104168473 |