3-(10-Methylhexadecoxy)propane-1,2-diol
| Internal ID | 5759ac12-dc3f-4b5b-ae72-6e599f9222f0 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoalkylglycerols |
| IUPAC Name | 3-(10-methylhexadecoxy)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H42O3/c1-3-4-5-11-14-19(2)15-12-9-7-6-8-10-13-16-23-18-20(22)17-21/h19-22H,3-18H2,1-2H3 |
| InChI Key | MUFIFXIVKHSXDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H42O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9459 | 94.59% |
| Caco-2 | + | 0.5817 | 58.17% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6124 | 61.24% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9441 | 94.41% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7541 | 75.41% |
| BSEP inhibitior | - | 0.6347 | 63.47% |
| P-glycoprotein inhibitior | - | 0.8336 | 83.36% |
| P-glycoprotein substrate | - | 0.8552 | 85.52% |
| CYP3A4 substrate | - | 0.5220 | 52.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7491 | 74.91% |
| CYP3A4 inhibition | - | 0.8337 | 83.37% |
| CYP2C9 inhibition | - | 0.8501 | 85.01% |
| CYP2C19 inhibition | - | 0.8277 | 82.77% |
| CYP2D6 inhibition | - | 0.8948 | 89.48% |
| CYP1A2 inhibition | - | 0.6640 | 66.40% |
| CYP2C8 inhibition | - | 0.9384 | 93.84% |
| CYP inhibitory promiscuity | - | 0.9596 | 95.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7197 | 71.97% |
| Eye corrosion | - | 0.8935 | 89.35% |
| Eye irritation | + | 0.6209 | 62.09% |
| Skin irritation | - | 0.9140 | 91.40% |
| Skin corrosion | - | 0.9823 | 98.23% |
| Ames mutagenesis | - | 0.9137 | 91.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4795 | 47.95% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5728 | 57.28% |
| skin sensitisation | - | 0.6775 | 67.75% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6321 | 63.21% |
| Acute Oral Toxicity (c) | III | 0.5626 | 56.26% |
| Estrogen receptor binding | - | 0.7044 | 70.44% |
| Androgen receptor binding | - | 0.7349 | 73.49% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6164 | 61.64% |
| Aromatase binding | - | 0.7037 | 70.37% |
| PPAR gamma | - | 0.6807 | 68.07% |
| Honey bee toxicity | - | 0.9798 | 97.98% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5993 | 59.93% |
| Fish aquatic toxicity | - | 0.5791 | 57.91% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.99% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.94% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.71% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.87% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.37% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.93% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.76% | 93.31% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.76% | 90.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.07% | 92.88% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.63% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.96% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.30% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.18% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.98% | 92.08% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.45% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.82% | 96.47% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.81% | 98.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.80% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.38% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21777539 |
| LOTUS | LTS0003250 |
| wikiData | Q105172277 |