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[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (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 40433d2e-49b5-4324-9817-9187ca75dfd5
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H28O15/c1-42-29-18(35)11-19-22(24(29)38)25(39)30(28(44-19)14-5-8-16(33)17(34)10-14)46-31-27(41)26(40)23(37)20(45-31)12-43-21(36)9-4-13-2-6-15(32)7-3-13/h2-11,20,23,26-27,31-35,37-38,40-41H,12H2,1H3/b9-4+/t20-,23-,26+,27-,31+/m1/s1
InChI Key KJWWXDAOVGVYQG-JYTUTVMXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H28O15
Molecular Weight 640.50 g/mol
Exact Mass 640.14282018 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 8

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)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (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 + 0.5720 57.20%
Caco-2 - 0.8916 89.16%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5995 59.95%
OATP2B1 inhibitior - 0.7045 70.45%
OATP1B1 inhibitior + 0.8762 87.62%
OATP1B3 inhibitior + 0.9809 98.09%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5389 53.89%
P-glycoprotein inhibitior + 0.6459 64.59%
P-glycoprotein substrate - 0.5507 55.07%
CYP3A4 substrate + 0.6812 68.12%
CYP2C9 substrate - 0.8156 81.56%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.8925 89.25%
CYP2C9 inhibition - 0.8007 80.07%
CYP2C19 inhibition - 0.8490 84.90%
CYP2D6 inhibition - 0.9305 93.05%
CYP1A2 inhibition - 0.9125 91.25%
CYP2C8 inhibition + 0.8955 89.55%
CYP inhibitory promiscuity - 0.7321 73.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6214 62.14%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.8169 81.69%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3989 39.89%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9075 90.75%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9724 97.24%
Acute Oral Toxicity (c) III 0.5749 57.49%
Estrogen receptor binding + 0.7936 79.36%
Androgen receptor binding + 0.7847 78.47%
Thyroid receptor binding + 0.5425 54.25%
Glucocorticoid receptor binding + 0.7134 71.34%
Aromatase binding - 0.4874 48.74%
PPAR gamma + 0.6858 68.58%
Honey bee toxicity - 0.7165 71.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9399 93.99%

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 99.77% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.13% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.13% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.77% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.23% 95.64%
CHEMBL1951 P21397 Monoamine oxidase A 94.03% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.89% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.41% 98.95%
CHEMBL3194 P02766 Transthyretin 92.96% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.78% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.70% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.58% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.52% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 87.94% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.83% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.53% 80.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.42% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.09% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.36% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.39% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.00% 94.33%
CHEMBL4208 P20618 Proteasome component C5 80.26% 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 100978780
LOTUS LTS0095229
wikiData Q105142022