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2-(4-hydroxyphenyl)ethyl (4R,5E,6R)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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 920b651c-c5cd-4ccc-9ac7-3c688aa39737
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-(4-hydroxyphenyl)ethyl (4R,5E,6R)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H48O18/c1-2-23-24(15-28(42)53-22-9-5-20(6-10-22)12-14-51-37-33(47)31(45)29(43)26(16-39)54-37)25(35(49)50-13-11-19-3-7-21(41)8-4-19)18-52-36(23)56-38-34(48)32(46)30(44)27(17-40)55-38/h2-10,18,24,26-27,29-34,36-41,43-48H,11-17H2,1H3/b23-2+/t24-,26-,27-,29-,30-,31+,32-,33-,34+,36-,37-,38-/m1/s1
InChI Key LGUOJCQJFWFWJH-RDWFRLQESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O18
Molecular Weight 792.80 g/mol
Exact Mass 792.28406468 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.55
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(4-hydroxyphenyl)ethyl (4R,5E,6R)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7901 79.01%
Caco-2 - 0.8801 88.01%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8202 82.02%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.7402 74.02%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9359 93.59%
P-glycoprotein inhibitior + 0.7217 72.17%
P-glycoprotein substrate + 0.5416 54.16%
CYP3A4 substrate + 0.6893 68.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.9307 93.07%
CYP2C9 inhibition - 0.7154 71.54%
CYP2C19 inhibition - 0.7982 79.82%
CYP2D6 inhibition - 0.9079 90.79%
CYP1A2 inhibition - 0.8384 83.84%
CYP2C8 inhibition + 0.7987 79.87%
CYP inhibitory promiscuity - 0.7573 75.73%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6180 61.80%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.8173 81.73%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7329 73.29%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8458 84.58%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6546 65.46%
Acute Oral Toxicity (c) III 0.6731 67.31%
Estrogen receptor binding + 0.8097 80.97%
Androgen receptor binding + 0.7387 73.87%
Thyroid receptor binding + 0.5331 53.31%
Glucocorticoid receptor binding + 0.6384 63.84%
Aromatase binding - 0.5367 53.67%
PPAR gamma + 0.7048 70.48%
Honey bee toxicity - 0.6312 63.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8729 87.29%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.84% 86.92%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.90% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.82% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.52% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.30% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.13% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 90.79% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.53% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.07% 97.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.70% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.71% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.32% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.51% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.14% 95.64%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.37% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.22% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.06% 83.57%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.01% 91.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.29% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.14% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.89% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.21% 85.00%

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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Cross-Links

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PubChem 162971061
LOTUS LTS0174731
wikiData Q105151584