5-(6,7-Dihydroxy-6-methyloctyl)furan-2(5h)-one
| Internal ID | 5f8607c8-2a8e-4f32-8978-d74aff6a16f8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one |
| SMILES (Canonical) | CC(C(C)(CCCCCC1C=CC(=O)O1)O)O |
| SMILES (Isomeric) | CC(C(C)(CCCCC[C@H]1C=CC(=O)O1)O)O |
| InChI | InChI=1S/C13H22O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,10-11,14,16H,3-6,9H2,1-2H3/t10?,11-,13?/m0/s1 |
| InChI Key | QLCNGDGKEPRQMG-AKJDGMEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O4 |
| Molecular Weight | 242.31 g/mol |
| Exact Mass | 242.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9182 | 91.82% |
| Caco-2 | + | 0.7362 | 73.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7590 | 75.90% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.8672 | 86.72% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9359 | 93.59% |
| P-glycoprotein inhibitior | - | 0.9530 | 95.30% |
| P-glycoprotein substrate | - | 0.7511 | 75.11% |
| CYP3A4 substrate | - | 0.5065 | 50.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8923 | 89.23% |
| CYP3A4 inhibition | - | 0.8359 | 83.59% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.8183 | 81.83% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.7026 | 70.26% |
| CYP2C8 inhibition | - | 0.9084 | 90.84% |
| CYP inhibitory promiscuity | - | 0.9704 | 97.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6781 | 67.81% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.8148 | 81.48% |
| Skin irritation | - | 0.5153 | 51.53% |
| Skin corrosion | - | 0.9134 | 91.34% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6468 | 64.68% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5958 | 59.58% |
| skin sensitisation | - | 0.7499 | 74.99% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7580 | 75.80% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | - | 0.6299 | 62.99% |
| Androgen receptor binding | - | 0.8044 | 80.44% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.7091 | 70.91% |
| Aromatase binding | - | 0.7373 | 73.73% |
| PPAR gamma | + | 0.6329 | 63.29% |
| Honey bee toxicity | - | 0.9377 | 93.77% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6238 | 62.38% |
| Fish aquatic toxicity | + | 0.9165 | 91.65% |
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 | 98.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.49% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.97% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.43% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.67% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.62% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.53% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.61% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.49% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.28% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.79% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.25% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.15% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.02% | 85.31% |
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 | 139588009 |
| LOTUS | LTS0260809 |
| wikiData | Q105223488 |