3-(2-Methyltetracosa-1,6-dienoxy)propane-1,2-diol
| Internal ID | 7a3be53a-c0db-4618-983e-fcec9832adf0 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycerol vinyl ethers |
| IUPAC Name | 3-(2-methyltetracosa-1,6-dienoxy)propane-1,2-diol |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC=CCCCC(=COCC(CO)O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC=CCCCC(=COCC(CO)O)C |
| InChI | InChI=1S/C28H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(2)25-31-26-28(30)24-29/h19-20,25,28-30H,3-18,21-24,26H2,1-2H3 |
| InChI Key | DHOXZZVHZKDVKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H54O3 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 10.70 |
| Atomic LogP (AlogP) | 8.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.7127 | 71.27% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6483 | 64.83% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8263 | 82.63% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6791 | 67.91% |
| BSEP inhibitior | + | 0.8331 | 83.31% |
| P-glycoprotein inhibitior | - | 0.5317 | 53.17% |
| P-glycoprotein substrate | - | 0.7736 | 77.36% |
| CYP3A4 substrate | - | 0.5117 | 51.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7735 | 77.35% |
| CYP3A4 inhibition | - | 0.7443 | 74.43% |
| CYP2C9 inhibition | - | 0.8680 | 86.80% |
| CYP2C19 inhibition | - | 0.8135 | 81.35% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | - | 0.6557 | 65.57% |
| CYP2C8 inhibition | - | 0.8428 | 84.28% |
| CYP inhibitory promiscuity | - | 0.8672 | 86.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6860 | 68.60% |
| Eye corrosion | - | 0.9493 | 94.93% |
| Eye irritation | - | 0.7001 | 70.01% |
| Skin irritation | - | 0.8708 | 87.08% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | - | 0.7323 | 73.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6816 | 68.16% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7677 | 76.77% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7604 | 76.04% |
| Acute Oral Toxicity (c) | III | 0.5164 | 51.64% |
| Estrogen receptor binding | + | 0.5537 | 55.37% |
| Androgen receptor binding | - | 0.6481 | 64.81% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | - | 0.5331 | 53.31% |
| Aromatase binding | - | 0.6408 | 64.08% |
| PPAR gamma | + | 0.5509 | 55.09% |
| Honey bee toxicity | - | 0.9321 | 93.21% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5311 | 53.11% |
| Fish aquatic toxicity | + | 0.7543 | 75.43% |
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 | 97.86% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.18% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.81% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.31% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.54% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.20% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.13% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.95% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.71% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.89% | 97.21% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.56% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.19% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.69% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.70% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.84% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.03% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.93% | 97.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.00% | 96.00% |
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 | 73836290 |
| LOTUS | LTS0037012 |
| wikiData | Q104980670 |