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[2-(6-Docosoxy-4,5-dihydroxyoxan-3-yl)oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl] acetate

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 e1e11f02-9445-49dd-af91-0dd7668667e9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [2-(6-docosoxy-4,5-dihydroxyoxan-3-yl)oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl] acetate
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCOC1C(C(C(CO1)OC2C(C(C(CO2)OC3C(C(C(CO3)O)O)O)OC(=O)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCOC1C(C(C(CO1)OC2C(C(C(CO2)OC3C(C(C(CO3)O)O)O)OC(=O)C)O)O)O
InChI InChI=1S/C39H72O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47-37-34(45)32(43)29(25-49-37)52-39-35(46)36(51-27(2)40)30(26-50-39)53-38-33(44)31(42)28(41)24-48-38/h28-39,41-46H,3-26H2,1-2H3
InChI Key IXDAJTSZNPIIOX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H72O14
Molecular Weight 765.00 g/mol
Exact Mass 764.49220697 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-(6-Docosoxy-4,5-dihydroxyoxan-3-yl)oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6386 63.86%
Caco-2 - 0.8730 87.30%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8352 83.52%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8888 88.88%
OATP1B3 inhibitior + 0.8780 87.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7390 73.90%
P-glycoprotein inhibitior + 0.6569 65.69%
P-glycoprotein substrate - 0.6630 66.30%
CYP3A4 substrate + 0.6447 64.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.7725 77.25%
CYP2C9 inhibition - 0.9130 91.30%
CYP2C19 inhibition - 0.8592 85.92%
CYP2D6 inhibition - 0.9258 92.58%
CYP1A2 inhibition - 0.9130 91.30%
CYP2C8 inhibition - 0.6899 68.99%
CYP inhibitory promiscuity - 0.9596 95.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7320 73.20%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.7919 79.19%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6488 64.88%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6517 65.17%
skin sensitisation - 0.9230 92.30%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7206 72.06%
Acute Oral Toxicity (c) III 0.5739 57.39%
Estrogen receptor binding + 0.7688 76.88%
Androgen receptor binding - 0.6283 62.83%
Thyroid receptor binding - 0.6674 66.74%
Glucocorticoid receptor binding - 0.6052 60.52%
Aromatase binding + 0.5885 58.85%
PPAR gamma + 0.5903 59.03%
Honey bee toxicity - 0.8740 87.40%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7334 73.34%
Fish aquatic toxicity + 0.8942 89.42%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.50% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.82% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.47% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.13% 96.77%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 88.44% 80.33%
CHEMBL1951 P21397 Monoamine oxidase A 88.02% 91.49%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.75% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.68% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.10% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.08% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.01% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 85.85% 92.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.15% 82.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.56% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.37% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.62% 94.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.07% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.68% 85.94%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.66% 95.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.89% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.66% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.02% 97.21%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162915292
LOTUS LTS0219088
wikiData Q105122049