(4S,8S)-1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione
| Internal ID | 1c80707d-ba20-48ad-aff3-070b0e216c32 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4S,8S)-1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione |
| SMILES (Canonical) | CC(CC(=O)CC(C)(CCC(=O)C1=COC=C1)O)CO |
| SMILES (Isomeric) | C[C@@H](CC(=O)C[C@](C)(CCC(=O)C1=COC=C1)O)CO |
| InChI | InChI=1S/C15H22O5/c1-11(9-16)7-13(17)8-15(2,19)5-3-14(18)12-4-6-20-10-12/h4,6,10-11,16,19H,3,5,7-9H2,1-2H3/t11-,15-/m0/s1 |
| InChI Key | CEODATHMFBSLNY-NHYWBVRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | + | 0.5798 | 57.98% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7516 | 75.16% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8244 | 82.44% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6758 | 67.58% |
| BSEP inhibitior | + | 0.6554 | 65.54% |
| P-glycoprotein inhibitior | - | 0.8973 | 89.73% |
| P-glycoprotein substrate | - | 0.8124 | 81.24% |
| CYP3A4 substrate | - | 0.5157 | 51.57% |
| CYP2C9 substrate | - | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8164 | 81.64% |
| CYP3A4 inhibition | - | 0.6088 | 60.88% |
| CYP2C9 inhibition | - | 0.7711 | 77.11% |
| CYP2C19 inhibition | - | 0.8686 | 86.86% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.8197 | 81.97% |
| CYP2C8 inhibition | - | 0.7909 | 79.09% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6613 | 66.13% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9061 | 90.61% |
| Skin irritation | - | 0.8062 | 80.62% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4766 | 47.66% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6755 | 67.55% |
| skin sensitisation | - | 0.8835 | 88.35% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6914 | 69.14% |
| Acute Oral Toxicity (c) | III | 0.6492 | 64.92% |
| Estrogen receptor binding | - | 0.6185 | 61.85% |
| Androgen receptor binding | - | 0.7710 | 77.10% |
| Thyroid receptor binding | + | 0.5231 | 52.31% |
| Glucocorticoid receptor binding | - | 0.4856 | 48.56% |
| Aromatase binding | + | 0.5345 | 53.45% |
| PPAR gamma | + | 0.5520 | 55.20% |
| Honey bee toxicity | - | 0.9707 | 97.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8549 | 85.49% |
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 | 94.61% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.34% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.38% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.70% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.55% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.36% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.19% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.26% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.41% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.59% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163044299 |
| LOTUS | LTS0187604 |
| wikiData | Q104955904 |