6-(Hydroxymethyl)-6-undecyloxan-2-one
| Internal ID | 5a6d5b7f-0169-4545-84af-c80dbc67188e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 6-(hydroxymethyl)-6-undecyloxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-13-17(15-18)14-11-12-16(19)20-17/h18H,2-15H2,1H3 |
| InChI Key | NLAYXWYCDWDTBF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H32O3 |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9671 | 96.71% |
| Caco-2 | + | 0.7575 | 75.75% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8343 | 83.43% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5100 | 51.00% |
| P-glycoprotein inhibitior | - | 0.9136 | 91.36% |
| P-glycoprotein substrate | - | 0.8808 | 88.08% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | - | 0.7587 | 75.87% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.8216 | 82.16% |
| CYP2C8 inhibition | - | 0.9319 | 93.19% |
| CYP inhibitory promiscuity | - | 0.9504 | 95.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6296 | 62.96% |
| Eye corrosion | - | 0.9499 | 94.99% |
| Eye irritation | + | 0.7763 | 77.63% |
| Skin irritation | - | 0.7663 | 76.63% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4144 | 41.44% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5242 | 52.42% |
| skin sensitisation | - | 0.8079 | 80.79% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7110 | 71.10% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6577 | 65.77% |
| Acute Oral Toxicity (c) | III | 0.6542 | 65.42% |
| Estrogen receptor binding | - | 0.7193 | 71.93% |
| Androgen receptor binding | - | 0.7233 | 72.33% |
| Thyroid receptor binding | + | 0.6876 | 68.76% |
| Glucocorticoid receptor binding | - | 0.6107 | 61.07% |
| Aromatase binding | - | 0.7167 | 71.67% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9857 | 98.57% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7137 | 71.37% |
| Fish aquatic toxicity | + | 0.6496 | 64.96% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 |
176 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.99% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.51% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.59% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.80% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.89% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.35% | 99.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.93% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.72% | 93.99% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.71% | 92.86% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.51% | 90.08% |
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 | 11832971 |
| LOTUS | LTS0201346 |
| wikiData | Q104172607 |