(5S,6X)-6-Ethyl-5-hydroxy-3-hydroxymethyl-5,6,7,8-tetrahydrobenzo[b]pyran-4-one
| Internal ID | d691e252-5553-4421-9ecf-1e565df7b2df |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one |
| SMILES (Canonical) | CCC1CCC2=C(C1O)C(=O)C(=CO2)CO |
| SMILES (Isomeric) | CCC1CCC2=C(C1O)C(=O)C(=CO2)CO |
| InChI | InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3 |
| InChI Key | BFQQKLXDPGTJKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 6-Ethyl-5,6,7,8-tetrahydro-5-hydroxy-3-(hydroxymethyl)-4H-1-benzopyran-4-one, 9CI |
![2D Structure of (5S,6X)-6-Ethyl-5-hydroxy-3-hydroxymethyl-5,6,7,8-tetrahydrobenzo[b]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5s6x-6-ethyl-5-hydroxy-3-hydroxymethyl-5678-tetrahydrobenzobpyran-4-one.jpg "2D Structure of (5S,6X)-6-Ethyl-5-hydroxy-3-hydroxymethyl-5,6,7,8-tetrahydrobenzo[b]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | + | 0.7825 | 78.25% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8215 | 82.15% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8581 | 85.81% |
| P-glycoprotein inhibitior | - | 0.9410 | 94.10% |
| P-glycoprotein substrate | - | 0.8978 | 89.78% |
| CYP3A4 substrate | - | 0.5136 | 51.36% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | - | 0.6772 | 67.72% |
| CYP2C9 inhibition | - | 0.6361 | 63.61% |
| CYP2C19 inhibition | + | 0.6651 | 66.51% |
| CYP2D6 inhibition | - | 0.8603 | 86.03% |
| CYP1A2 inhibition | + | 0.7822 | 78.22% |
| CYP2C8 inhibition | - | 0.9167 | 91.67% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6901 | 69.01% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7550 | 75.50% |
| Skin irritation | - | 0.7097 | 70.97% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6228 | 62.28% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5585 | 55.85% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.6530 | 65.30% |
| Estrogen receptor binding | + | 0.5581 | 55.81% |
| Androgen receptor binding | + | 0.5914 | 59.14% |
| Thyroid receptor binding | - | 0.5119 | 51.19% |
| Glucocorticoid receptor binding | + | 0.6662 | 66.62% |
| Aromatase binding | - | 0.8086 | 80.86% |
| PPAR gamma | + | 0.5264 | 52.64% |
| Honey bee toxicity | - | 0.9412 | 94.12% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8932 | 89.32% |
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 | 96.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.67% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.19% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.92% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.00% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.59% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.25% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14208867 |
| LOTUS | LTS0147760 |
| wikiData | Q104934733 |