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methyl 5-ethylidene-4-[2-[4-[2-[5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carbonyl]oxyethyl]phenoxy]-2-oxoethyl]-6-[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 aa604feb-9875-4d35-b8ae-10d4cce8ee43
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl 5-ethylidene-4-[2-[4-[2-[5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carbonyl]oxyethyl]phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H60O23/c1-4-28-30(32(44(61)63-3)22-65-46(28)71-48-42(59)40(57)38(55)34(20-51)69-48)18-36(53)68-27-12-8-25(9-13-27)15-17-64-45(62)33-23-66-47(72-49-43(60)41(58)39(56)35(21-52)70-49)29(5-2)31(33)19-37(54)67-26-10-6-24(7-11-26)14-16-50/h4-13,22-23,30-31,34-35,38-43,46-52,55-60H,14-21H2,1-3H3
InChI Key WLUXLTNBQWEXEX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H60O23
Molecular Weight 1017.00 g/mol
Exact Mass 1016.35253816 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.99
H-Bond Acceptor 23
H-Bond Donor 9
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-ethylidene-4-[2-[4-[2-[5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carbonyl]oxyethyl]phenoxy]-2-oxoethyl]-6-[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 - 0.7508 75.08%
Caco-2 - 0.8612 86.12%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6795 67.95%
OATP2B1 inhibitior - 0.7245 72.45%
OATP1B1 inhibitior + 0.7294 72.94%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9316 93.16%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate + 0.5610 56.10%
CYP3A4 substrate + 0.6851 68.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8820 88.20%
CYP3A4 inhibition - 0.8488 84.88%
CYP2C9 inhibition - 0.8269 82.69%
CYP2C19 inhibition - 0.8429 84.29%
CYP2D6 inhibition - 0.9039 90.39%
CYP1A2 inhibition - 0.8807 88.07%
CYP2C8 inhibition + 0.7569 75.69%
CYP inhibitory promiscuity - 0.9131 91.31%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6475 64.75%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.8084 80.84%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8000 80.00%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.7716 77.16%
skin sensitisation - 0.8487 84.87%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6006 60.06%
Acute Oral Toxicity (c) III 0.6925 69.25%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.7633 76.33%
Thyroid receptor binding + 0.5996 59.96%
Glucocorticoid receptor binding + 0.7058 70.58%
Aromatase binding + 0.5784 57.84%
PPAR gamma + 0.7848 78.48%
Honey bee toxicity - 0.6419 64.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.7379 73.79%

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 98.18% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.17% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.25% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.26% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.12% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.50% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.44% 96.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.84% 97.53%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.44% 94.00%
CHEMBL2581 P07339 Cathepsin D 87.42% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.44% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.82% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.01% 95.83%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.87% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.53% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.15% 92.62%

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 73157803
LOTUS LTS0051659
wikiData Q105308238