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methyl (2S,3S,4S,5R,6S)-6-[3-[(2R,3S,4R,5R,6S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

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 8b2d82fc-44b9-4f37-8f31-518e27e543e2
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
IUPAC Name methyl (2S,3S,4S,5R,6S)-6-[3-[(2R,3S,4R,5R,6S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H36O20/c1-51-35(50)33-29(48)27(46)30(49)36(57-33)52-17-11-20(42)24-21(12-17)53-31(15-4-6-16(39)7-5-15)32(26(24)45)56-37-34(28(47)25(44)22(13-38)54-37)55-23(43)9-3-14-2-8-18(40)19(41)10-14/h2-12,22,25,27-30,33-34,36-42,44,46-49H,13H2,1H3/b9-3+/t22-,25-,27-,28+,29-,30+,33-,34-,36+,37+/m0/s1
InChI Key ZBSNHSAKWIRWOH-JBWHWCIZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H36O20
Molecular Weight 800.70 g/mol
Exact Mass 800.17999353 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.92
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S,3S,4S,5R,6S)-6-[3-[(2R,3S,4R,5R,6S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5425 54.25%
Caco-2 - 0.8910 89.10%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5338 53.38%
OATP2B1 inhibitior - 0.5643 56.43%
OATP1B1 inhibitior + 0.8761 87.61%
OATP1B3 inhibitior + 0.9862 98.62%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8258 82.58%
P-glycoprotein inhibitior + 0.7235 72.35%
P-glycoprotein substrate + 0.5729 57.29%
CYP3A4 substrate + 0.7034 70.34%
CYP2C9 substrate - 0.8109 81.09%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.8860 88.60%
CYP2C9 inhibition - 0.8507 85.07%
CYP2C19 inhibition - 0.8914 89.14%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9210 92.10%
CYP2C8 inhibition + 0.8839 88.39%
CYP inhibitory promiscuity - 0.7641 76.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6567 65.67%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.8218 82.18%
Skin corrosion - 0.9499 94.99%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7793 77.93%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9054 90.54%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9295 92.95%
Acute Oral Toxicity (c) III 0.5720 57.20%
Estrogen receptor binding + 0.7399 73.99%
Androgen receptor binding + 0.7410 74.10%
Thyroid receptor binding + 0.5538 55.38%
Glucocorticoid receptor binding + 0.5988 59.88%
Aromatase binding + 0.5232 52.32%
PPAR gamma + 0.6963 69.63%
Honey bee toxicity - 0.6527 65.27%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8948 89.48%

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 99.85% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.42% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.60% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.94% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.87% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.93% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.65% 95.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.59% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.44% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.31% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.30% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.88% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.48% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.92% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.25% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.63% 95.50%
CHEMBL3194 P02766 Transthyretin 88.23% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.53% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.73% 94.33%
CHEMBL4208 P20618 Proteasome component C5 83.98% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.85% 95.83%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.09% 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.
Corchorus olitorius

Cross-Links

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PubChem 44552029
LOTUS LTS0077603
wikiData Q105370828