1,3-Dihydroxypropan-2-yl 3,8-diacetyloxyicosanoate
| Internal ID | 8d570050-5605-4633-995e-b310123dd02f |
| Taxonomy | Lipids and lipid-like molecules > Endocannabinoids |
| IUPAC Name | 1,3-dihydroxypropan-2-yl 3,8-diacetyloxyicosanoate |
| SMILES (Canonical) | CCCCCCCCCCCCC(CCCCC(CC(=O)OC(CO)CO)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCC(CCCCC(CC(=O)OC(CO)CO)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C27H50O8/c1-4-5-6-7-8-9-10-11-12-13-16-24(33-22(2)30)17-14-15-18-25(34-23(3)31)19-27(32)35-26(20-28)21-29/h24-26,28-29H,4-21H2,1-3H3 |
| InChI Key | OGTGBUDOTUFPPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H50O8 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8172 | 81.72% |
| Caco-2 | - | 0.7612 | 76.12% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8198 | 81.98% |
| OATP2B1 inhibitior | + | 0.5709 | 57.09% |
| OATP1B1 inhibitior | + | 0.9229 | 92.29% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8206 | 82.06% |
| P-glycoprotein inhibitior | + | 0.5778 | 57.78% |
| P-glycoprotein substrate | - | 0.7804 | 78.04% |
| CYP3A4 substrate | + | 0.5161 | 51.61% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.6797 | 67.97% |
| CYP2C9 inhibition | - | 0.8517 | 85.17% |
| CYP2C19 inhibition | - | 0.8480 | 84.80% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.8360 | 83.60% |
| CYP2C8 inhibition | - | 0.8758 | 87.58% |
| CYP inhibitory promiscuity | - | 0.9307 | 93.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.6702 | 67.02% |
| Eye corrosion | - | 0.9604 | 96.04% |
| Eye irritation | - | 0.6650 | 66.50% |
| Skin irritation | - | 0.9375 | 93.75% |
| Skin corrosion | - | 0.9869 | 98.69% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5673 | 56.73% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5265 | 52.65% |
| skin sensitisation | - | 0.9539 | 95.39% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8359 | 83.59% |
| Acute Oral Toxicity (c) | III | 0.5865 | 58.65% |
| Estrogen receptor binding | + | 0.7438 | 74.38% |
| Androgen receptor binding | - | 0.5906 | 59.06% |
| Thyroid receptor binding | - | 0.6930 | 69.30% |
| Glucocorticoid receptor binding | + | 0.6414 | 64.14% |
| Aromatase binding | - | 0.5833 | 58.33% |
| PPAR gamma | + | 0.5400 | 54.00% |
| Honey bee toxicity | - | 0.9447 | 94.47% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6753 | 67.53% |
| Fish aquatic toxicity | + | 0.8359 | 83.59% |
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 | 96.23% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.90% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.52% | 92.86% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.37% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.11% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.00% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.49% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.24% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.64% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.11% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.89% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.91% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.08% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163021367 |
| LOTUS | LTS0141759 |
| wikiData | Q76010308 |