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[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 7d1c75c6-ed6a-4410-8b4c-8dd4289a4679
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H54O25/c41-11-22-27(50)29(52)32(55)37(60-22)59-14-24-34(63-25(48)6-3-15-1-4-17(43)19(45)9-15)35(64-39-33(56)30(53)28(51)23(12-42)61-39)36(65-38-31(54)26(49)21(47)13-58-38)40(62-24)57-8-7-16-2-5-18(44)20(46)10-16/h1-6,9-10,21-24,26-47,49-56H,7-8,11-14H2/b6-3+/t21-,22-,23-,24-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39+,40-/m1/s1
InChI Key UMOXPJPZSZQMQB-ZGJWSZNZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54O25
Molecular Weight 934.80 g/mol
Exact Mass 934.29541720 g/mol
Topological Polar Surface Area (TPSA) 404.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -5.76
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 - 0.7394 73.94%
Caco-2 - 0.8936 89.36%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6495 64.95%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.8686 86.86%
OATP1B3 inhibitior + 0.9444 94.44%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8541 85.41%
P-glycoprotein inhibitior + 0.6141 61.41%
P-glycoprotein substrate - 0.5677 56.77%
CYP3A4 substrate + 0.6777 67.77%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8998 89.98%
CYP2C9 inhibition - 0.8496 84.96%
CYP2C19 inhibition - 0.9033 90.33%
CYP2D6 inhibition - 0.8819 88.19%
CYP1A2 inhibition - 0.9171 91.71%
CYP2C8 inhibition + 0.7139 71.39%
CYP inhibitory promiscuity - 0.8789 87.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.8254 82.54%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7442 74.42%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.9625 96.25%
skin sensitisation - 0.8049 80.49%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.9626 96.26%
Acute Oral Toxicity (c) III 0.7135 71.35%
Estrogen receptor binding + 0.7764 77.64%
Androgen receptor binding - 0.6689 66.89%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5944 59.44%
Aromatase binding + 0.5412 54.12%
PPAR gamma + 0.7347 73.47%
Honey bee toxicity - 0.6665 66.65%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7100 71.00%

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 99.83% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.42% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.20% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.62% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.51% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.32% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.30% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.05% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.59% 95.93%
CHEMBL3194 P02766 Transthyretin 92.37% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.73% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.52% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.11% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 88.42% 96.37%
CHEMBL4208 P20618 Proteasome component C5 86.93% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.52% 96.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.07% 80.78%

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.
Veronica thomsonii

Cross-Links

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PubChem 101500008
LOTUS LTS0165889
wikiData Q105275645