Glycolipid G2
| Internal ID | c00919cf-eb06-45dc-8623-2bc03aab5d47 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiradylglycerols > Glycosylalkylacylglycerols |
| IUPAC Name | [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCOCC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)OC(=O)CCCCCCCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCOCC(CO[C@@H]1[C@@H](C([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)OC(=O)CCCCCCCCCCCCCC |
| InChI | InChI=1S/C45H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54-32-34(56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-55-44-42(53)43(39(50)36(31-47)57-44)59-45-41(52)40(51)38(49)35(30-46)58-45/h34-36,38-47,49-53H,3-33H2,1-2H3/t34?,35-,36-,38-,39-,40+,41-,42-,43?,44+,45-/m1/s1 |
| InChI Key | YKQIZMFHBJKOKA-CAQVYKBTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H86O14 |
| Molecular Weight | 851.20 g/mol |
| Exact Mass | 850.60175741 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6958 | 69.58% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8030 | 80.30% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.8898 | 88.98% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8781 | 87.81% |
| P-glycoprotein inhibitior | + | 0.6456 | 64.56% |
| P-glycoprotein substrate | - | 0.7507 | 75.07% |
| CYP3A4 substrate | + | 0.6304 | 63.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.7730 | 77.30% |
| CYP2C9 inhibition | - | 0.8783 | 87.83% |
| CYP2C19 inhibition | - | 0.8490 | 84.90% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.8880 | 88.80% |
| CYP2C8 inhibition | - | 0.6355 | 63.55% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7291 | 72.91% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8808 | 88.08% |
| Skin irritation | - | 0.8262 | 82.62% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3802 | 38.02% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9152 | 91.52% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5365 | 53.65% |
| Acute Oral Toxicity (c) | III | 0.6037 | 60.37% |
| Estrogen receptor binding | + | 0.7174 | 71.74% |
| Androgen receptor binding | - | 0.5133 | 51.33% |
| Thyroid receptor binding | - | 0.6285 | 62.85% |
| Glucocorticoid receptor binding | - | 0.6914 | 69.14% |
| Aromatase binding | + | 0.6117 | 61.17% |
| PPAR gamma | + | 0.6000 | 60.00% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6364 | 63.64% |
| Fish aquatic toxicity | + | 0.8254 | 82.54% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.99% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 97.44% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.18% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.71% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.03% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.38% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.85% | 94.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.77% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.56% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.49% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.15% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.67% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.80% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.22% | 96.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.39% | 80.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.34% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.34% | 89.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.29% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584696 |
| LOTUS | LTS0117719 |
| wikiData | Q77374144 |