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[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 e833f9e7-30dc-428b-9448-0ba67434119e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O20/c1-14-24(43)31(54-34-27(46)26(45)25(44)21(12-36)51-34)28(47)35(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)30(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1
InChI Key UPUFWLLYIABQBF-JASYHDAHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O20
Molecular Weight 786.70 g/mol
Exact Mass 786.25824385 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -3.19
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 13

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,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 - 0.7512 75.12%
Caco-2 - 0.8926 89.26%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7836 78.36%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8620 86.20%
OATP1B3 inhibitior + 0.9632 96.32%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7310 73.10%
P-glycoprotein inhibitior + 0.5752 57.52%
P-glycoprotein substrate - 0.5975 59.75%
CYP3A4 substrate + 0.6543 65.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.9295 92.95%
CYP2C9 inhibition - 0.7548 75.48%
CYP2C19 inhibition - 0.8660 86.60%
CYP2D6 inhibition - 0.9109 91.09%
CYP1A2 inhibition - 0.8666 86.66%
CYP2C8 inhibition + 0.7107 71.07%
CYP inhibitory promiscuity - 0.7002 70.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6737 67.37%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.8386 83.86%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7086 70.86%
Micronuclear - 0.6567 65.67%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8442 84.42%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.9570 95.70%
Acute Oral Toxicity (c) III 0.7702 77.02%
Estrogen receptor binding + 0.7462 74.62%
Androgen receptor binding - 0.6962 69.62%
Thyroid receptor binding + 0.5276 52.76%
Glucocorticoid receptor binding - 0.4746 47.46%
Aromatase binding + 0.5187 51.87%
PPAR gamma + 0.7094 70.94%
Honey bee toxicity - 0.6831 68.31%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7970 79.70%

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 99.75% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.15% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.65% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.71% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.48% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.38% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.50% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.47% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.32% 94.73%
CHEMBL3194 P02766 Transthyretin 91.95% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.78% 86.92%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.59% 80.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.60% 97.36%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.61% 96.37%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.32% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.04% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.17% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.96% 91.71%

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 10101796
NPASS NPC111981