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[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-acetyloxy-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]phenoxy]-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 256a5cb0-60e1-4406-9653-4f47402c44b4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-acetyloxy-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]phenoxy]-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H55NO20/c1-20-37(58-23(4)46)38(62-40-35(52)33(50)31(48)28(60-40)18-55-21(2)44)39(63-41-36(53)34(51)32(49)29(61-41)19-56-22(3)45)42(57-20)59-27-13-8-25(9-14-27)16-17-43-30(47)15-10-24-6-11-26(54-5)12-7-24/h6-15,20,28-29,31-42,48-53H,16-19H2,1-5H3,(H,43,47)/b15-10+/t20-,28+,29+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42-/m0/s1
InChI Key BAQZGZKEEFSETE-LNIHNQBCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H55NO20
Molecular Weight 893.90 g/mol
Exact Mass 893.33174314 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.37
H-Bond Acceptor 20
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-acetyloxy-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]phenoxy]-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7071 70.71%
Caco-2 - 0.8631 86.31%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4673 46.73%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.8533 85.33%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9504 95.04%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.6273 62.73%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.8500 85.00%
CYP2C9 inhibition - 0.8855 88.55%
CYP2C19 inhibition - 0.9356 93.56%
CYP2D6 inhibition - 0.8026 80.26%
CYP1A2 inhibition - 0.9364 93.64%
CYP2C8 inhibition + 0.6973 69.73%
CYP inhibitory promiscuity - 0.9255 92.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6434 64.34%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8069 80.69%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8922 89.22%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9369 93.69%
Acute Oral Toxicity (c) III 0.7095 70.95%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.6274 62.74%
Thyroid receptor binding + 0.5651 56.51%
Glucocorticoid receptor binding + 0.7508 75.08%
Aromatase binding + 0.5628 56.28%
PPAR gamma + 0.7747 77.47%
Honey bee toxicity - 0.6850 68.50%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.5525 55.25%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.67% 96.00%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.48% 81.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.25% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.69% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.63% 94.73%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.46% 94.00%
CHEMBL4208 P20618 Proteasome component C5 90.34% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.97% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 89.83% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.54% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.04% 85.31%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.98% 87.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.47% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.37% 94.80%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.89% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.59% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.93% 97.36%
CHEMBL5028 O14672 ADAM10 81.28% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.12% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.08% 94.45%

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.
Teucrium viscidum

Cross-Links

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PubChem 76317494
LOTUS LTS0107704
wikiData Q104922366