6-(1-Hydroxyheptyl)-5-(hydroxymethyl)-4-methoxypyran-2-one
| Internal ID | f8d282b4-e104-4265-a840-a173ed1ad283 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-(1-hydroxyheptyl)-5-(hydroxymethyl)-4-methoxypyran-2-one |
| SMILES (Canonical) | CCCCCCC(C1=C(C(=CC(=O)O1)OC)CO)O |
| SMILES (Isomeric) | CCCCCCC(C1=C(C(=CC(=O)O1)OC)CO)O |
| InChI | InChI=1S/C14H22O5/c1-3-4-5-6-7-11(16)14-10(9-15)12(18-2)8-13(17)19-14/h8,11,15-16H,3-7,9H2,1-2H3 |
| InChI Key | QRYFRWHYTAOGHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22O5 |
| Molecular Weight | 270.32 g/mol |
| Exact Mass | 270.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| BS-1272 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9203 | 92.03% |
| Caco-2 | + | 0.6870 | 68.70% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8713 | 87.13% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.8904 | 89.04% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6792 | 67.92% |
| BSEP inhibitior | + | 0.6700 | 67.00% |
| P-glycoprotein inhibitior | - | 0.8697 | 86.97% |
| P-glycoprotein substrate | - | 0.6872 | 68.72% |
| CYP3A4 substrate | - | 0.5222 | 52.22% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8411 | 84.11% |
| CYP3A4 inhibition | + | 0.5865 | 58.65% |
| CYP2C9 inhibition | - | 0.8847 | 88.47% |
| CYP2C19 inhibition | - | 0.7083 | 70.83% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.5734 | 57.34% |
| CYP2C8 inhibition | - | 0.6636 | 66.36% |
| CYP inhibitory promiscuity | - | 0.8891 | 88.91% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7575 | 75.75% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9650 | 96.50% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3605 | 36.05% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.7029 | 70.29% |
| skin sensitisation | - | 0.8117 | 81.17% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6805 | 68.05% |
| Acute Oral Toxicity (c) | III | 0.5846 | 58.46% |
| Estrogen receptor binding | + | 0.7313 | 73.13% |
| Androgen receptor binding | - | 0.5279 | 52.79% |
| Thyroid receptor binding | - | 0.5927 | 59.27% |
| Glucocorticoid receptor binding | + | 0.7177 | 71.77% |
| Aromatase binding | - | 0.6811 | 68.11% |
| PPAR gamma | + | 0.7142 | 71.42% |
| Honey bee toxicity | - | 0.9590 | 95.90% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6181 | 61.81% |
| Fish aquatic toxicity | + | 0.9047 | 90.47% |
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 | 98.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.93% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.96% | 93.99% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.48% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.99% | 93.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.57% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.38% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.27% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.49% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.75% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.16% | 94.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.04% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122208638 |
| LOTUS | LTS0158063 |
| wikiData | Q104196139 |