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[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-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 0e8146b7-248f-4273-a706-f923eeb01e03
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H26O16/c31-13-4-1-11(7-15(13)33)2-6-20(35)43-10-19-23(37)26(40)28(42)30(46-19)45-18-9-17-21(24(38)22(18)36)25(39)27(41)29(44-17)12-3-5-14(32)16(34)8-12/h1-9,19,23,26,28,30-34,36-38,40-42H,10H2/b6-2+/t19-,23-,26+,28-,30-/m1/s1
InChI Key CPPNFWGIJSYTAL-VREZJPALSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H26O16
Molecular Weight 642.50 g/mol
Exact Mass 642.12208474 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.84
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 7

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-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-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 - 0.4689 46.89%
Caco-2 - 0.9096 90.96%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5846 58.46%
OATP2B1 inhibitior - 0.5599 55.99%
OATP1B1 inhibitior + 0.8905 89.05%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.5651 56.51%
P-glycoprotein inhibitior + 0.5934 59.34%
P-glycoprotein substrate - 0.6079 60.79%
CYP3A4 substrate + 0.6617 66.17%
CYP2C9 substrate - 0.8118 81.18%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.8901 89.01%
CYP2C9 inhibition - 0.8448 84.48%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.9312 93.12%
CYP2C8 inhibition + 0.8973 89.73%
CYP inhibitory promiscuity - 0.7755 77.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6770 67.70%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8924 89.24%
Skin irritation - 0.8069 80.69%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis + 0.5536 55.36%
Human Ether-a-go-go-Related Gene inhibition - 0.4648 46.48%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.7071 70.71%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9814 98.14%
Acute Oral Toxicity (c) III 0.4048 40.48%
Estrogen receptor binding + 0.7807 78.07%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.5542 55.42%
Glucocorticoid receptor binding + 0.6261 62.61%
Aromatase binding + 0.5788 57.88%
PPAR gamma + 0.7287 72.87%
Honey bee toxicity - 0.6925 69.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9677 96.77%

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 99.70% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.48% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.40% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.88% 86.33%
CHEMBL3194 P02766 Transthyretin 95.22% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.17% 95.64%
CHEMBL2581 P07339 Cathepsin D 94.07% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.86% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.92% 94.45%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.46% 80.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.69% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.17% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.11% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 88.03% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.61% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.53% 89.34%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.25% 95.78%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.00% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.62% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.91% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.21% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.69% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.83% 94.00%

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 11614364
LOTUS LTS0192863
wikiData Q104967691