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[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (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 407aaa53-287c-4332-8d17-e5e490deccc4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O20/c37-11-22-27(46)33(55-35-30(49)29(48)26(45)23(54-35)12-51-24(44)6-2-13-1-4-16(39)18(41)7-13)31(50)36(53-22)56-34-28(47)25-20(43)9-15(38)10-21(25)52-32(34)14-3-5-17(40)19(42)8-14/h1-10,22-23,26-27,29-31,33,35-43,45-46,48-50H,11-12H2/b6-2+/t22-,23-,26-,27-,29+,30-,31-,33+,35+,36+/m1/s1
InChI Key PSARGHDABLDEGU-NAARAFBSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O20
Molecular Weight 788.70 g/mol
Exact Mass 788.17999353 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 10

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-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (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 - 0.8962 89.62%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5040 50.40%
OATP2B1 inhibitior - 0.7106 71.06%
OATP1B1 inhibitior + 0.8805 88.05%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5688 56.88%
P-glycoprotein inhibitior + 0.6404 64.04%
P-glycoprotein substrate - 0.5421 54.21%
CYP3A4 substrate + 0.6893 68.93%
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 + 0.8917 89.17%
CYP inhibitory promiscuity - 0.7843 78.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9016 90.16%
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 + 0.6826 68.26%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.5912 59.12%
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 - 0.9350 93.50%
Acute Oral Toxicity (c) IV 0.4410 44.10%
Estrogen receptor binding + 0.7642 76.42%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding + 0.5176 51.76%
Glucocorticoid receptor binding - 0.5134 51.34%
Aromatase binding + 0.5968 59.68%
PPAR gamma + 0.7228 72.28%
Honey bee toxicity - 0.6832 68.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
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 99.82% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.41% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.91% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.18% 86.33%
CHEMBL3194 P02766 Transthyretin 95.94% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.16% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.30% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.86% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.54% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.92% 98.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.66% 80.78%
CHEMBL3401 O75469 Pregnane X receptor 88.62% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.53% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.24% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.13% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.08% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.05% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.63% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.22% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.47% 88.00%

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 163186939
LOTUS LTS0007809
wikiData Q105214064