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[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (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 fd881b7f-e266-447b-a747-30a3633ff597
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O19/c37-12-22-26(45)29(48)33(53-24(44)8-2-14-1-7-18(41)19(42)9-14)35(51-22)55-34-30(49)27(46)23(13-38)52-36(34)54-32-28(47)25-20(43)10-17(40)11-21(25)50-31(32)15-3-5-16(39)6-4-15/h1-11,22-23,26-27,29-30,33-43,45-46,48-49H,12-13H2/b8-2+/t22-,23-,26-,27-,29+,30+,33-,34-,35+,36+/m1/s1
InChI Key WWDDIZKMYOSFSR-VZZHVYOJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O19
Molecular Weight 772.70 g/mol
Exact Mass 772.18507891 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -0.74
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (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 - 0.9078 90.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5040 50.40%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.8648 86.48%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6720 67.20%
P-glycoprotein inhibitior + 0.6428 64.28%
P-glycoprotein substrate - 0.5173 51.73%
CYP3A4 substrate + 0.6885 68.85%
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 + 0.8923 89.23%
CYP inhibitory promiscuity - 0.7843 78.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis + 0.6063 60.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4351 43.51%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6321 63.21%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9485 94.85%
Acute Oral Toxicity (c) IV 0.4410 44.10%
Estrogen receptor binding + 0.7923 79.23%
Androgen receptor binding + 0.7312 73.12%
Thyroid receptor binding + 0.5223 52.23%
Glucocorticoid receptor binding - 0.5053 50.53%
Aromatase binding + 0.5847 58.47%
PPAR gamma + 0.7301 73.01%
Honey bee toxicity - 0.6584 65.84%
Biodegradation - 0.7750 77.50%
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 99.84% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.87% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.77% 89.00%
CHEMBL3194 P02766 Transthyretin 96.82% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.30% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.32% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.75% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.25% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.07% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.79% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.78% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.50% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.44% 86.92%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 88.20% 80.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.19% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.97% 95.50%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 85.31% 88.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.21% 96.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.78% 95.78%
CHEMBL242 Q92731 Estrogen receptor beta 84.13% 98.35%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 83.39% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.18% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.87% 91.71%
CHEMBL4208 P20618 Proteasome component C5 80.68% 90.00%

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 162914534
LOTUS LTS0060098
wikiData Q105313933