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(E)-1-[(2S,3R,4S,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one

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 19c81b8b-412f-4507-aa45-82520e7efd58
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters > C-cinnamoyl glycosides
IUPAC Name (E)-1-[(2S,3R,4S,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42O19/c1-47-18-9-15(10-19(48-2)25(18)40)5-7-17(37)24(39)28-30(44)34(46,23(38)8-6-16-11-20(49-3)26(41)21(12-16)50-4)31(45)32(51-28)53-33(14-36)29(43)27(42)22(13-35)52-33/h5-12,22,24,27-32,35-36,39-46H,13-14H2,1-4H3/b7-5+,8-6+/t22-,24?,27-,28-,29+,30-,31+,32?,33?,34+/m1/s1
InChI Key SJMPGYOOYSOPLD-KIFGHFTESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O19
Molecular Weight 754.70 g/mol
Exact Mass 754.23202911 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.65
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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PD098982

2D Structure

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2D Structure of (E)-1-[(2S,3R,4S,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6458 64.58%
Caco-2 - 0.8793 87.93%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7141 71.41%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8327 83.27%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8785 87.85%
P-glycoprotein inhibitior + 0.7042 70.42%
P-glycoprotein substrate - 0.5447 54.47%
CYP3A4 substrate + 0.6510 65.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition - 0.8478 84.78%
CYP2C9 inhibition - 0.8188 81.88%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.8707 87.07%
CYP2C8 inhibition + 0.5928 59.28%
CYP inhibitory promiscuity - 0.7402 74.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6179 61.79%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.8448 84.48%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6510 65.10%
Micronuclear - 0.5526 55.26%
Hepatotoxicity - 0.6698 66.98%
skin sensitisation - 0.8166 81.66%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8734 87.34%
Acute Oral Toxicity (c) III 0.6033 60.33%
Estrogen receptor binding + 0.8017 80.17%
Androgen receptor binding + 0.7305 73.05%
Thyroid receptor binding + 0.5904 59.04%
Glucocorticoid receptor binding + 0.6931 69.31%
Aromatase binding + 0.6126 61.26%
PPAR gamma + 0.7501 75.01%
Honey bee toxicity - 0.6949 69.49%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9354 93.54%

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 99.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.97% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.60% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.37% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.30% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.00% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.72% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.65% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.74% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.47% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.62% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.12% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.28% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.56% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.50% 96.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.04% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.99% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.41% 89.50%

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.
Polygala sibirica
Polygala tenuifolia

Cross-Links

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PubChem 90469955
NPASS NPC253027