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Ethyl 3-[3,4,5-triacetyloxy-6-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 80906016-c329-48fc-9839-57e18674f901
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name ethyl 3-[3,4,5-triacetyloxy-6-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoate
SMILES (Canonical) CCCCCC(CC(=O)OCC)OC1C(C(C(C(O1)COC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CCCCCC(CC(=O)OCC)OC1C(C(C(C(O1)COC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C36H54O20/c1-10-12-13-14-25(15-28(44)45-11-2)54-36-34(53-24(9)43)32(51-22(7)41)30(49-20(5)39)27(56-36)17-47-35-33(52-23(8)42)31(50-21(6)40)29(48-19(4)38)26(55-35)16-46-18(3)37/h25-27,29-36H,10-17H2,1-9H3
InChI Key AHUSKKKHOAIYOW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O20
Molecular Weight 806.80 g/mol
Exact Mass 806.32084411 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 20
H-Bond Donor 0
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ethyl 3-[3,4,5-triacetyloxy-6-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9073 90.73%
Caco-2 - 0.8310 83.10%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8206 82.06%
OATP2B1 inhibitior - 0.8490 84.90%
OATP1B1 inhibitior + 0.8648 86.48%
OATP1B3 inhibitior + 0.9135 91.35%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9348 93.48%
P-glycoprotein inhibitior + 0.7993 79.93%
P-glycoprotein substrate - 0.7919 79.19%
CYP3A4 substrate + 0.6574 65.74%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8943 89.43%
CYP3A4 inhibition - 0.7922 79.22%
CYP2C9 inhibition - 0.9198 91.98%
CYP2C19 inhibition - 0.6645 66.45%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition - 0.8395 83.95%
CYP2C8 inhibition - 0.6852 68.52%
CYP inhibitory promiscuity - 0.8608 86.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5927 59.27%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.8862 88.62%
Skin irritation - 0.8339 83.39%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4198 41.98%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9558 95.58%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.7759 77.59%
Acute Oral Toxicity (c) III 0.6873 68.73%
Estrogen receptor binding + 0.8158 81.58%
Androgen receptor binding - 0.4949 49.49%
Thyroid receptor binding - 0.5658 56.58%
Glucocorticoid receptor binding + 0.7589 75.89%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.7114 71.14%
Honey bee toxicity - 0.8649 86.49%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5354 53.54%
Fish aquatic toxicity + 0.9544 95.44%

Targets

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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
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.62% 97.21%
CHEMBL5255 O00206 Toll-like receptor 4 96.04% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.26% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.25% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 94.18% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.88% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.24% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.12% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.87% 97.29%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.24% 94.80%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.86% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.11% 96.47%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.04% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.70% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 85.30% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.22% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.61% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.03% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.52% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.10% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.45% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.03% 82.50%
CHEMBL1907 P15144 Aminopeptidase N 81.83% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.06% 86.33%

Plants that contains it

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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.
Physalis peruviana

Cross-Links

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PubChem 162901851
LOTUS LTS0000494
wikiData Q104912488