Glycolipid G4
| Internal ID | c2cc77e9-e952-4f00-93dd-9f09cb6e22d9 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiradylglycerols > Glycosylalkylacylglycerols |
| IUPAC Name | [(2S)-1-pentadecoxy-3-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] pentadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H76O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45-31-33(32-46-39-38(44)37(43)36(42)34(30-40)48-39)47-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36-40,42-44H,3-32H2,1-2H3/t33-,34+,36+,37?,38+,39-/m0/s1 |
| InChI Key | KXVPTNXIMHJUIC-UWFVVKHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H76O9 |
| Molecular Weight | 689.00 g/mol |
| Exact Mass | 688.54893400 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 11.80 |
| Atomic LogP (AlogP) | 7.91 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6350 | 63.50% |
| Caco-2 | - | 0.8358 | 83.58% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8166 | 81.66% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8504 | 85.04% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8714 | 87.14% |
| P-glycoprotein inhibitior | + | 0.6165 | 61.65% |
| P-glycoprotein substrate | - | 0.8397 | 83.97% |
| CYP3A4 substrate | + | 0.5931 | 59.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.7543 | 75.43% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.8006 | 80.06% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.8664 | 86.64% |
| CYP2C8 inhibition | - | 0.7259 | 72.59% |
| CYP inhibitory promiscuity | - | 0.9674 | 96.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7378 | 73.78% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8213 | 82.13% |
| Skin irritation | - | 0.8303 | 83.03% |
| Skin corrosion | - | 0.9733 | 97.33% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4902 | 49.02% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7074 | 70.74% |
| skin sensitisation | - | 0.8823 | 88.23% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5824 | 58.24% |
| Acute Oral Toxicity (c) | III | 0.6170 | 61.70% |
| Estrogen receptor binding | + | 0.7216 | 72.16% |
| Androgen receptor binding | - | 0.6219 | 62.19% |
| Thyroid receptor binding | - | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | - | 0.7128 | 71.28% |
| Aromatase binding | + | 0.5449 | 54.49% |
| PPAR gamma | + | 0.5987 | 59.87% |
| Honey bee toxicity | - | 0.9082 | 90.82% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6389 | 63.89% |
| Fish aquatic toxicity | + | 0.7441 | 74.41% |
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 | 97.97% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.87% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.75% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.64% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.96% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.26% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.84% | 89.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.19% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.69% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.62% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.30% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.23% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.77% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.47% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.89% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.79% | 92.86% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.39% | 80.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.29% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.92% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.20% | 91.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.15% | 82.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.38% | 97.09% |
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 | 139585305 |
| LOTUS | LTS0259690 |
| wikiData | Q77419905 |