1,2-Propanediol, 3-(9-octadecenyloxy)-
| Internal ID | dd4425f0-760a-4d8d-a605-b9d43eb1119c |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoalkylglycerols |
| IUPAC Name | 3-octadec-9-enoxypropane-1,2-diol |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCCOCC(CO)O |
| SMILES (Isomeric) | CCCCCCCCC=CCCCCCCCCOCC(CO)O |
| InChI | InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3 |
| InChI Key | NRWMBHYHFFGEEC-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C21H42O3 |
| Molecular Weight | 342.60 g/mol |
| Exact Mass | 342.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| 1-octadec-9-enyl glycerol |
| (Z)-3-(octadec-9-enyloxy)propane-1,2-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9479 | 94.79% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5811 | 58.11% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8640 | 86.40% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7541 | 75.41% |
| BSEP inhibitior | - | 0.7119 | 71.19% |
| P-glycoprotein inhibitior | - | 0.7679 | 76.79% |
| P-glycoprotein substrate | - | 0.9336 | 93.36% |
| CYP3A4 substrate | - | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7698 | 76.98% |
| CYP3A4 inhibition | - | 0.8454 | 84.54% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.8139 | 81.39% |
| CYP2D6 inhibition | - | 0.8825 | 88.25% |
| CYP1A2 inhibition | - | 0.5887 | 58.87% |
| CYP2C8 inhibition | - | 0.8779 | 87.79% |
| CYP inhibitory promiscuity | - | 0.9350 | 93.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6969 | 69.69% |
| Eye corrosion | - | 0.9024 | 90.24% |
| Eye irritation | + | 0.7331 | 73.31% |
| Skin irritation | - | 0.7938 | 79.38% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.8137 | 81.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4165 | 41.65% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.6911 | 69.11% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7196 | 71.96% |
| Acute Oral Toxicity (c) | IV | 0.6632 | 66.32% |
| Estrogen receptor binding | + | 0.6698 | 66.98% |
| Androgen receptor binding | - | 0.6665 | 66.65% |
| Thyroid receptor binding | + | 0.6094 | 60.94% |
| Glucocorticoid receptor binding | - | 0.5110 | 51.10% |
| Aromatase binding | - | 0.6408 | 64.08% |
| PPAR gamma | + | 0.5693 | 56.93% |
| Honey bee toxicity | - | 0.9721 | 97.21% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5039 | 50.39% |
| Fish aquatic toxicity | - | 0.3992 | 39.92% |
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 | 98.49% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.16% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.43% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.50% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.08% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.36% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.47% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.28% | 92.88% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.62% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.51% | 93.31% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.48% | 86.67% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.30% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.22% | 96.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.38% | 98.35% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.87% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73394 |
| LOTUS | LTS0141896 |
| wikiData | Q105184861 |