3,6,2'-Tri-0-acetyl-2-0-octadecanoyl-alpha,alpha-D-trehalose
| Internal ID | d234fa49-8c01-469e-ae91-ebb0d34f5543 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids > Acyltrehaloses |
| IUPAC Name | [4-acetyloxy-2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(acetyloxymethyl)-5-hydroxyoxan-3-yl] octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)OC(=O)C)COC(=O)C)O)OC(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)OC(=O)C)COC(=O)C)O)OC(=O)C |
| InChI | InChI=1S/C36H62O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(41)50-34-32(46-24(3)39)30(43)27(22-45-23(2)38)49-36(34)51-35-33(47-25(4)40)31(44)29(42)26(21-37)48-35/h26-27,29-37,42-44H,5-22H2,1-4H3 |
| InChI Key | GHMUTNFLPLUFGE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H62O15 |
| Molecular Weight | 734.90 g/mol |
| Exact Mass | 734.40887127 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7800 | 78.00% |
| Caco-2 | - | 0.8535 | 85.35% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8585 | 85.85% |
| OATP2B1 inhibitior | - | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.7952 | 79.52% |
| OATP1B3 inhibitior | + | 0.8605 | 86.05% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9590 | 95.90% |
| P-glycoprotein inhibitior | + | 0.7053 | 70.53% |
| P-glycoprotein substrate | - | 0.8081 | 80.81% |
| CYP3A4 substrate | + | 0.6097 | 60.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8885 | 88.85% |
| CYP3A4 inhibition | - | 0.6586 | 65.86% |
| CYP2C9 inhibition | - | 0.8863 | 88.63% |
| CYP2C19 inhibition | - | 0.8314 | 83.14% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.6987 | 69.87% |
| CYP inhibitory promiscuity | - | 0.9610 | 96.10% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7252 | 72.52% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8912 | 89.12% |
| Skin irritation | - | 0.8212 | 82.12% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4799 | 47.99% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6894 | 68.94% |
| skin sensitisation | - | 0.9476 | 94.76% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4851 | 48.51% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | + | 0.7776 | 77.76% |
| Androgen receptor binding | - | 0.5405 | 54.05% |
| Thyroid receptor binding | - | 0.6275 | 62.75% |
| Glucocorticoid receptor binding | - | 0.4795 | 47.95% |
| Aromatase binding | - | 0.4863 | 48.63% |
| PPAR gamma | + | 0.5866 | 58.66% |
| Honey bee toxicity | - | 0.8824 | 88.24% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6360 | 63.60% |
| Fish aquatic toxicity | + | 0.9094 | 90.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 97.51% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.58% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.89% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.62% | 97.79% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.58% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.73% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.10% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.85% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.07% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.51% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.72% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.70% | 82.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.46% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.08% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.07% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.98% | 89.63% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.26% | 94.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.10% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.10% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.49% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.28% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.42% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.36% | 95.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.35% | 80.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.86% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.50% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85091527 |
| LOTUS | LTS0238464 |
| wikiData | Q77387396 |