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[(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (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 11764689-c137-40b5-a060-814d6f61cf83
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O21/c1-16-28(48)31(51)33(53)41(57-16)63-39-35(55)40(58-17(2)36(39)61-26(47)12-5-18-3-8-20(43)9-4-18)56-15-25-29(49)32(52)34(54)42(60-25)62-38-30(50)27-23(46)13-22(45)14-24(27)59-37(38)19-6-10-21(44)11-7-19/h3-14,16-17,25,28-29,31-36,39-46,48-49,51-55H,15H2,1-2H3/b12-5+/t16-,17-,25+,28-,29+,31+,32-,33+,34+,35+,36-,39-,40+,41-,42-/m0/s1
InChI Key QUIFLOHEQCSIKG-PQONCRQPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O21
Molecular Weight 886.80 g/mol
Exact Mass 886.25315847 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (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 + 0.5518 55.18%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6796 67.96%
OATP2B1 inhibitior - 0.5754 57.54%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9605 96.05%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6334 63.34%
P-glycoprotein inhibitior + 0.6696 66.96%
P-glycoprotein substrate + 0.6890 68.90%
CYP3A4 substrate + 0.6971 69.71%
CYP2C9 substrate - 0.8189 81.89%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.8793 87.93%
CYP2C9 inhibition - 0.8305 83.05%
CYP2C19 inhibition - 0.8906 89.06%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9126 91.26%
CYP2C8 inhibition + 0.8694 86.94%
CYP inhibitory promiscuity - 0.6969 69.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6821 68.21%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.8303 83.03%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6484 64.84%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9016 90.16%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9482 94.82%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.7720 77.20%
Androgen receptor binding + 0.6544 65.44%
Thyroid receptor binding + 0.5461 54.61%
Glucocorticoid receptor binding + 0.6499 64.99%
Aromatase binding + 0.6004 60.04%
PPAR gamma + 0.7571 75.71%
Honey bee toxicity - 0.6884 68.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9750 97.50%

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 99.65% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.05% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.16% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 98.07% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.88% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.16% 95.64%
CHEMBL3194 P02766 Transthyretin 93.50% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 92.82% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.30% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.60% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.39% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.16% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 88.69% 98.35%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.23% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.50% 95.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.21% 97.36%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.60% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.45% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.40% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.77% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.54% 94.45%
CHEMBL4208 P20618 Proteasome component C5 80.52% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.33% 86.92%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.24% 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.
Dicranopteris linearis

Cross-Links

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PubChem 10748248
LOTUS LTS0236854
wikiData Q105228195