3-(1,8-Dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one
| Internal ID | b893f97a-a5e0-47a4-a352-670be2d7c12b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O5/c1-15(2,19)8-6-4-3-5-7-12(17)13-11(9-16)10-20-14(13)18/h11-13,16-17,19H,3-10H2,1-2H3 |
| InChI Key | HXMYQLBAKXUVAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O5 |
| Molecular Weight | 288.38 g/mol |
| Exact Mass | 288.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9057 | 90.57% |
| Caco-2 | - | 0.5380 | 53.80% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7760 | 77.60% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7117 | 71.17% |
| P-glycoprotein inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein substrate | - | 0.6546 | 65.46% |
| CYP3A4 substrate | + | 0.5134 | 51.34% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.8677 | 86.77% |
| CYP2C9 inhibition | - | 0.8735 | 87.35% |
| CYP2C19 inhibition | - | 0.9123 | 91.23% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9066 | 90.66% |
| CYP2C8 inhibition | - | 0.9436 | 94.36% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6573 | 65.73% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.8188 | 81.88% |
| Skin irritation | - | 0.7418 | 74.18% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7327 | 73.27% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5180 | 51.80% |
| skin sensitisation | - | 0.8966 | 89.66% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6164 | 61.64% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5127 | 51.27% |
| Acute Oral Toxicity (c) | III | 0.5109 | 51.09% |
| Estrogen receptor binding | + | 0.6309 | 63.09% |
| Androgen receptor binding | - | 0.5296 | 52.96% |
| Thyroid receptor binding | + | 0.6150 | 61.50% |
| Glucocorticoid receptor binding | + | 0.6011 | 60.11% |
| Aromatase binding | - | 0.6865 | 68.65% |
| PPAR gamma | - | 0.6199 | 61.99% |
| Honey bee toxicity | - | 0.9324 | 93.24% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6665 | 66.65% |
| Fish aquatic toxicity | + | 0.8101 | 81.01% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.35% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.91% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.89% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.04% | 86.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.32% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.12% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.94% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.41% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.59% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163060756 |
| LOTUS | LTS0156093 |
| wikiData | Q104168497 |