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[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-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 674df444-a0bb-42e6-8e61-59dd4978c867
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H44O20/c1-17-28(47)32(51)33(52)39(55-17)56-21-13-22(44)27-24(14-21)57-35(19-8-10-20(43)11-9-19)37(31(27)50)60-41-38(29(48)23(45)16-54-41)61-40-34(53)36(30(49)25(15-42)58-40)59-26(46)12-7-18-5-3-2-4-6-18/h2-14,17,23,25,28-30,32-34,36,38-45,47-49,51-53H,15-16H2,1H3/b12-7+/t17-,23+,25+,28-,29-,30+,32+,33+,34+,36-,38+,39-,40-,41-/m0/s1
InChI Key GICGEEUSWZRBTF-VUVPMPMNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H44O20
Molecular Weight 856.80 g/mol
Exact Mass 856.24259379 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -1.02
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-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 + 0.7352 73.52%
Caco-2 - 0.8855 88.55%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5301 53.01%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8604 86.04%
OATP1B3 inhibitior + 0.9566 95.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8813 88.13%
P-glycoprotein inhibitior + 0.6896 68.96%
P-glycoprotein substrate + 0.6932 69.32%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 0.8173 81.73%
CYP2D6 substrate - 0.8760 87.60%
CYP3A4 inhibition - 0.9283 92.83%
CYP2C9 inhibition - 0.9268 92.68%
CYP2C19 inhibition - 0.9157 91.57%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.9187 91.87%
CYP2C8 inhibition + 0.8545 85.45%
CYP inhibitory promiscuity - 0.8698 86.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6781 67.81%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7371 73.71%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8589 85.89%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9765 97.65%
Acute Oral Toxicity (c) III 0.5994 59.94%
Estrogen receptor binding + 0.7812 78.12%
Androgen receptor binding + 0.6777 67.77%
Thyroid receptor binding + 0.5193 51.93%
Glucocorticoid receptor binding + 0.6015 60.15%
Aromatase binding - 0.4831 48.31%
PPAR gamma + 0.7301 73.01%
Honey bee toxicity - 0.6605 66.05%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9007 90.07%

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 99.89% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.75% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.58% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.50% 86.33%
CHEMBL2581 P07339 Cathepsin D 98.22% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.16% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.82% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.71% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 91.21% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.16% 96.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.12% 95.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.38% 96.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.98% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.76% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.01% 97.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.74% 95.83%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.88% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.68% 86.92%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.54% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.08% 99.23%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.48% 88.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.87% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.26% 97.33%
CHEMBL4208 P20618 Proteasome component C5 80.25% 90.00%

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.
Oxytropis myriophylla

Cross-Links

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PubChem 101273957
LOTUS LTS0263166
wikiData Q105008867