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[(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(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 6c858cef-87eb-4d41-b15e-b54a14c1e761
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-2+/t23-,24-,25+,28+,29+,30+,32-,33+,34-,35+,38+,39-,40+,41-,42-/m0/s1
InChI Key VJUZSHIQLQQUEB-PKROKKKQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O24
Molecular Weight 934.80 g/mol
Exact Mass 934.23790233 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -3.27
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(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 - 0.5570 55.70%
Caco-2 - 0.8820 88.20%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5040 50.40%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.8984 89.84%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7804 78.04%
P-glycoprotein inhibitior + 0.7113 71.13%
P-glycoprotein substrate - 0.5211 52.11%
CYP3A4 substrate + 0.6917 69.17%
CYP2C9 substrate - 0.8109 81.09%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.9209 92.09%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8708 87.08%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.9325 93.25%
CYP2C8 inhibition + 0.8702 87.02%
CYP inhibitory promiscuity - 0.7843 78.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7051 70.51%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7571 75.71%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9448 94.48%
Acute Oral Toxicity (c) IV 0.4410 44.10%
Estrogen receptor binding + 0.7672 76.72%
Androgen receptor binding + 0.7000 70.00%
Thyroid receptor binding + 0.5528 55.28%
Glucocorticoid receptor binding - 0.4693 46.93%
Aromatase binding + 0.5480 54.80%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.6391 63.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9324 93.24%

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 99.84% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.49% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.46% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.44% 86.33%
CHEMBL3194 P02766 Transthyretin 94.96% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.05% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.60% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.46% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.71% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.15% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.96% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 89.87% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.80% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.79% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.09% 95.78%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.90% 95.50%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.86% 80.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.63% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.23% 91.71%
CHEMBL242 Q92731 Estrogen receptor beta 84.92% 98.35%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.40% 97.28%
CHEMBL4208 P20618 Proteasome component C5 81.73% 90.00%

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 162910760
LOTUS LTS0039752
wikiData Q105287525