GlyTouCan:G94217MG
| Internal ID | 2e1cd03e-e45a-4a3d-8bcd-21660c201f0f |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoglycerols > Phosphatidylglycerols |
| IUPAC Name | [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,26,28,39-40,43-44H,3-16,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b18-17-,22-20-,28-26-/t39-,40+/m0/s1 |
| InChI Key | NDGDVGUDTIGKCF-PSQQFKKASA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C42H77O10P |
| Molecular Weight | 773.00 g/mol |
| Exact Mass | 772.52543565 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 10.78 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 39 |
| CHEBI:89227 |
| Phosphatidylglycerol(16:0/20:3n9) |
| Phosphatidylglycerol(16:0/20:3w9) |
| GPG(16:0/20:3n9) |
| GPG(16:0/20:3w9) |
| PG(16:0/20:3n9) |
| PG(16:0/20:3w9) |
| 1-palmitoyl-2-meadoyl-sn-glycero-3-phosphoglycerol |
| Q27161413 |
| 1-hexadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6740 | 67.40% |
| Caco-2 | - | 0.8518 | 85.18% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7756 | 77.56% |
| OATP2B1 inhibitior | - | 0.5730 | 57.30% |
| OATP1B1 inhibitior | + | 0.7205 | 72.05% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9902 | 99.02% |
| P-glycoprotein inhibitior | + | 0.7281 | 72.81% |
| P-glycoprotein substrate | - | 0.6301 | 63.01% |
| CYP3A4 substrate | + | 0.6136 | 61.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.6986 | 69.86% |
| CYP2C9 inhibition | - | 0.8471 | 84.71% |
| CYP2C19 inhibition | - | 0.8047 | 80.47% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.8116 | 81.16% |
| CYP2C8 inhibition | - | 0.6400 | 64.00% |
| CYP inhibitory promiscuity | - | 0.9696 | 96.96% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.7748 | 77.48% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.6601 | 66.01% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7160 | 71.60% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8176 | 81.76% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6380 | 63.80% |
| Acute Oral Toxicity (c) | III | 0.5593 | 55.93% |
| Estrogen receptor binding | + | 0.8562 | 85.62% |
| Androgen receptor binding | - | 0.6779 | 67.79% |
| Thyroid receptor binding | - | 0.5543 | 55.43% |
| Glucocorticoid receptor binding | + | 0.5818 | 58.18% |
| Aromatase binding | + | 0.5540 | 55.40% |
| PPAR gamma | + | 0.6642 | 66.42% |
| Honey bee toxicity | - | 0.8018 | 80.18% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6626 | 66.26% |
| Fish aquatic toxicity | + | 0.9637 | 96.37% |
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 | 98.94% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.72% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.91% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.81% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.60% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.47% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.98% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.40% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.12% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.74% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.49% | 93.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.04% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.88% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.86% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.71% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.12% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.80% | 89.34% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.73% | 87.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.27% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.73% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.64% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53480603 |
| LOTUS | LTS0194203 |
| wikiData | Q27161413 |