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[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)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 f6db3ee2-f597-474f-8c07-335ea58b68d8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H50O19/c1-17-27(42)29(44)34(56-35-30(45)28(43)21(40)16-51-35)37(52-17)55-33-31(46)36(50-12-11-19-5-8-20(39)23(13-19)48-3)53-25(15-38)32(33)54-26(41)10-7-18-6-9-22(47-2)24(14-18)49-4/h5-10,13-14,17,21,25,27-40,42-46H,11-12,15-16H2,1-4H3/b10-7+/t17-,21+,25+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37-/m0/s1
InChI Key HNTNQBSGGCPKQZ-JDHUUPEPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50O19
Molecular Weight 798.80 g/mol
Exact Mass 798.29462936 g/mol
Topological Polar Surface Area (TPSA) 271.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.64
H-Bond Acceptor 19
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)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 - 0.7145 71.45%
Caco-2 - 0.8855 88.55%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6426 64.26%
OATP2B1 inhibitior - 0.8629 86.29%
OATP1B1 inhibitior + 0.8627 86.27%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7607 76.07%
P-glycoprotein inhibitior + 0.6403 64.03%
P-glycoprotein substrate + 0.6505 65.05%
CYP3A4 substrate + 0.7100 71.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8621 86.21%
CYP3A4 inhibition - 0.9032 90.32%
CYP2C9 inhibition - 0.8865 88.65%
CYP2C19 inhibition - 0.9329 93.29%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.9128 91.28%
CYP2C8 inhibition + 0.8197 81.97%
CYP inhibitory promiscuity - 0.8857 88.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6961 69.61%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9180 91.80%
Skin irritation - 0.8331 83.31%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7800 78.00%
Micronuclear - 0.6667 66.67%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9882 98.82%
Acute Oral Toxicity (c) III 0.7815 78.15%
Estrogen receptor binding + 0.8248 82.48%
Androgen receptor binding - 0.6376 63.76%
Thyroid receptor binding + 0.5750 57.50%
Glucocorticoid receptor binding + 0.7196 71.96%
Aromatase binding + 0.5265 52.65%
PPAR gamma + 0.7322 73.22%
Honey bee toxicity - 0.6774 67.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.3739 37.39%

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 99.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.41% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.17% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.52% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.40% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.58% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.46% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.97% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.31% 92.94%
CHEMBL2581 P07339 Cathepsin D 91.59% 98.95%
CHEMBL3194 P02766 Transthyretin 89.46% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.63% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.15% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.85% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.04% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.89% 94.45%
CHEMBL4208 P20618 Proteasome component C5 81.86% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.36% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.19% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.00% 92.62%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.04% 97.31%

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.
Helichrysum chionosphaerum
Stachys lavandulifolia

Cross-Links

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PubChem 163188124
LOTUS LTS0056928
wikiData Q105348255