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[(2R,3S,4S,5R,6S)-6-[6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)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 8011b81b-89b7-483b-8f18-c163cc394cbb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H44O21/c42-13-25-31(49)35(53)39(62-40-36(54)30(48)21(46)14-57-40)38(59-25)29-24(12-23-28(33(29)51)20(45)11-22(58-23)17-4-8-19(44)9-5-17)60-41-37(55)34(52)32(50)26(61-41)15-56-27(47)10-3-16-1-6-18(43)7-2-16/h1-12,21,25-26,30-32,34-44,46,48-55H,13-15H2/b10-3+/t21-,25-,26-,30+,31+,32-,34+,35+,36-,37-,38+,39-,40+,41-/m1/s1
InChI Key MPCZFBOBAGDTKE-FYQUWQGQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H44O21
Molecular Weight 872.80 g/mol
Exact Mass 872.23750841 g/mol
Topological Polar Surface Area (TPSA) 342.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.00
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 11

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-[6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)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 - 0.5000 50.00%
Caco-2 - 0.8904 89.04%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Nucleus 0.4543 45.43%
OATP2B1 inhibitior - 0.7099 70.99%
OATP1B1 inhibitior + 0.8081 80.81%
OATP1B3 inhibitior + 0.9704 97.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7388 73.88%
P-glycoprotein inhibitior + 0.6727 67.27%
P-glycoprotein substrate + 0.6069 60.69%
CYP3A4 substrate + 0.7025 70.25%
CYP2C9 substrate - 0.8109 81.09%
CYP2D6 substrate - 0.8704 87.04%
CYP3A4 inhibition - 0.9104 91.04%
CYP2C9 inhibition - 0.9395 93.95%
CYP2C19 inhibition - 0.9169 91.69%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.9398 93.98%
CYP2C8 inhibition + 0.8275 82.75%
CYP inhibitory promiscuity - 0.8926 89.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6867 68.67%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.8307 83.07%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis + 0.5536 55.36%
Human Ether-a-go-go-Related Gene inhibition + 0.6547 65.47%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7628 76.28%
skin sensitisation - 0.8712 87.12%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9793 97.93%
Acute Oral Toxicity (c) III 0.4396 43.96%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding + 0.5170 51.70%
Glucocorticoid receptor binding + 0.5417 54.17%
Aromatase binding + 0.5514 55.14%
PPAR gamma + 0.7049 70.49%
Honey bee toxicity - 0.6527 65.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9028 90.28%

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 99.80% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.16% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 98.08% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.14% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 96.06% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.76% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL3194 P02766 Transthyretin 92.23% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.95% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.59% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.66% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.55% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.37% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.02% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.73% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.49% 85.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.33% 95.83%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.80% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.39% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.39% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.88% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.19% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.16% 92.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.71% 95.64%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.17% 89.67%
CHEMBL3401 O75469 Pregnane X receptor 80.85% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.29% 97.28%

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.
Syzygium aromaticum

Cross-Links

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PubChem 101390442
LOTUS LTS0160659
wikiData Q105169377