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[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-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 a626398b-26a8-4707-860e-bb7cc19cff28
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H74O21/c1-10-11-12-13-14-15-16-17-18-19-20-54-41-32(52)31(51)34(22(3)56-41)63-42-33(53)37(35(23(4)57-42)59-25(6)45)64-44-40(62-28(9)48)39(36(24(5)58-44)60-26(7)46)65-43-38(61-27(8)47)30(50)29(49)21(2)55-43/h21-24,29-44,49-53H,10-20H2,1-9H3/t21-,22-,23-,24-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-/m0/s1
InChI Key AURVMVHBKCBQPV-ORBQKDSWSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O21
Molecular Weight 939.00 g/mol
Exact Mass 938.47225936 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 21
H-Bond Donor 5
Rotatable Bonds 22

Synonyms

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CHEMBL2204988

2D Structure

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2D Structure of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-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 - 0.5000 50.00%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8873 88.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8691 86.91%
OATP1B3 inhibitior + 0.8346 83.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8986 89.86%
P-glycoprotein inhibitior + 0.7322 73.22%
P-glycoprotein substrate - 0.6928 69.28%
CYP3A4 substrate + 0.6277 62.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.7015 70.15%
CYP2C9 inhibition - 0.8810 88.10%
CYP2C19 inhibition - 0.8033 80.33%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.8341 83.41%
CYP2C8 inhibition - 0.6567 65.67%
CYP inhibitory promiscuity - 0.9457 94.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7180 71.80%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7823 78.23%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7341 73.41%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5948 59.48%
skin sensitisation - 0.9324 93.24%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5245 52.45%
Acute Oral Toxicity (c) III 0.6874 68.74%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding - 0.4909 49.09%
Thyroid receptor binding - 0.5143 51.43%
Glucocorticoid receptor binding + 0.6693 66.93%
Aromatase binding + 0.5913 59.13%
PPAR gamma + 0.7340 73.40%
Honey bee toxicity - 0.8582 85.82%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7649 76.49%
Fish aquatic toxicity + 0.9607 96.07%

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 96.23% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.43% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.07% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.31% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.75% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 88.14% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.73% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.35% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 86.73% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.01% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.13% 89.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.91% 90.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.60% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.03% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.80% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.94% 92.86%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.92% 81.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.40% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.09% 95.89%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.59% 85.94%
CHEMBL1951 P21397 Monoamine oxidase A 80.01% 91.49%

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.
Cleistopholis glauca

Cross-Links

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PubChem 14056036
LOTUS LTS0249354
wikiData Q104919103