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[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 20feb0d4-8ea5-48f5-815d-5647926ca96a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H52O21/c1-17-34(56-18(2)41)30(47)32(49)39(55-17)60-36-33(50)38(53-12-11-20-6-9-23(51-3)22(43)13-20)58-26(16-54-37-31(48)29(46)28(45)25(15-40)57-37)35(36)59-27(44)10-7-19-5-8-21(42)24(14-19)52-4/h5-10,13-14,17,25-26,28-40,42-43,45-50H,11-12,15-16H2,1-4H3/b10-7+/t17-,25+,26+,28+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39-/m0/s1
InChI Key VOJRKBBJGVZSAW-FRJOVYIJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H52O21
Molecular Weight 856.80 g/mol
Exact Mass 856.30010866 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -2.01
H-Bond Acceptor 21
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8255 82.55%
Caco-2 - 0.8866 88.66%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6601 66.01%
OATP2B1 inhibitior - 0.7239 72.39%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7804 78.04%
P-glycoprotein inhibitior + 0.6884 68.84%
P-glycoprotein substrate + 0.6111 61.11%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.8712 87.12%
CYP2C9 inhibition - 0.7791 77.91%
CYP2C19 inhibition - 0.8892 88.92%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.8912 89.12%
CYP2C8 inhibition + 0.8110 81.10%
CYP inhibitory promiscuity - 0.8751 87.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6861 68.61%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.8577 85.77%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7199 71.99%
Micronuclear - 0.6667 66.67%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8836 88.36%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9258 92.58%
Acute Oral Toxicity (c) III 0.7463 74.63%
Estrogen receptor binding + 0.8116 81.16%
Androgen receptor binding - 0.6490 64.90%
Thyroid receptor binding + 0.5655 56.55%
Glucocorticoid receptor binding + 0.6785 67.85%
Aromatase binding + 0.5242 52.42%
PPAR gamma + 0.7612 76.12%
Honey bee toxicity - 0.6507 65.07%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7874 78.74%

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 99.48% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.55% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.51% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.35% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.82% 89.00%
CHEMBL3194 P02766 Transthyretin 94.43% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.93% 86.92%
CHEMBL2581 P07339 Cathepsin D 90.17% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.14% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.41% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.46% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.77% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.51% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.67% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.74% 91.49%
CHEMBL4208 P20618 Proteasome component C5 81.72% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.69% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.23% 97.36%

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.
Linaria japonica

Cross-Links

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PubChem 163185976
LOTUS LTS0044081
wikiData Q105290210