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2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,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 5da0051e-5189-49e9-8717-9b26441bc479
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OC4=CC=C(C=C4)CCO
SMILES (Isomeric) C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OC4=CC=C(C=C4)CCO
InChI InChI=1S/C32H38O14/c1-2-20-21(14-26(37)44-19-6-3-17(4-7-19)9-11-33)22(30(41)42-12-10-18-5-8-23(35)24(36)13-18)16-43-31(20)46-32-29(40)28(39)27(38)25(15-34)45-32/h2-8,13,16,21,25,27-29,31-36,38-40H,9-12,14-15H2,1H3/b20-2+/t21-,25+,27+,28-,29+,31-,32-/m0/s1
InChI Key FZOIPLSQUKJAQG-WATMQYHQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O14
Molecular Weight 646.60 g/mol
Exact Mass 646.22615588 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,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 - 0.7198 71.98%
Caco-2 - 0.9068 90.68%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7328 73.28%
OATP2B1 inhibitior - 0.7210 72.10%
OATP1B1 inhibitior + 0.7527 75.27%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8705 87.05%
P-glycoprotein inhibitior + 0.6660 66.60%
P-glycoprotein substrate + 0.5420 54.20%
CYP3A4 substrate + 0.6881 68.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.8947 89.47%
CYP2C9 inhibition - 0.7263 72.63%
CYP2C19 inhibition - 0.8251 82.51%
CYP2D6 inhibition - 0.8957 89.57%
CYP1A2 inhibition - 0.7975 79.75%
CYP2C8 inhibition + 0.7772 77.72%
CYP inhibitory promiscuity - 0.8642 86.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6854 68.54%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.8100 81.00%
Skin corrosion - 0.9446 94.46%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3857 38.57%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8130 81.30%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7313 73.13%
Acute Oral Toxicity (c) III 0.7041 70.41%
Estrogen receptor binding + 0.8175 81.75%
Androgen receptor binding + 0.7908 79.08%
Thyroid receptor binding - 0.5241 52.41%
Glucocorticoid receptor binding + 0.5687 56.87%
Aromatase binding - 0.5788 57.88%
PPAR gamma + 0.6474 64.74%
Honey bee toxicity - 0.6223 62.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8549 85.49%

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 98.27% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 97.37% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.99% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.83% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 93.00% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.63% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.01% 97.53%
CHEMBL1951 P21397 Monoamine oxidase A 90.48% 91.49%
CHEMBL2581 P07339 Cathepsin D 89.10% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.19% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.67% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.46% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.98% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.65% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.94% 95.56%
CHEMBL3194 P02766 Transthyretin 83.53% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.48% 94.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.97% 92.32%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.36% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.19% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.15% 83.57%

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 11968906
LOTUS LTS0127614
wikiData Q105005072