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methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-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 aeb1eb2b-9843-4f31-b09c-6ec36bb93ed4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H42O19/c1-44-28(43)16-12-46-29(50-31-27(42)25(40)23(38)20(11-34)49-31)14(4-6-32)15(16)9-21(36)45-7-5-13-2-3-18(17(35)8-13)47-30-26(41)24(39)22(37)19(10-33)48-30/h2-4,8,12,15,19-20,22-27,29-35,37-42H,5-7,9-11H2,1H3/b14-4+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
InChI Key JBLZDDRRTGNIBO-JNNYOZJSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O19
Molecular Weight 718.70 g/mol
Exact Mass 718.23202911 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -4.19
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-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 - 0.6666 66.66%
Caco-2 - 0.8890 88.90%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8134 81.34%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8039 80.39%
OATP1B3 inhibitior + 0.9482 94.82%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6458 64.58%
P-glycoprotein inhibitior + 0.6206 62.06%
P-glycoprotein substrate + 0.5737 57.37%
CYP3A4 substrate + 0.6860 68.60%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition - 0.9122 91.22%
CYP2C9 inhibition - 0.8076 80.76%
CYP2C19 inhibition - 0.6984 69.84%
CYP2D6 inhibition - 0.8819 88.19%
CYP1A2 inhibition - 0.7196 71.96%
CYP2C8 inhibition + 0.8199 81.99%
CYP inhibitory promiscuity - 0.8685 86.85%
UGT catelyzed - 0.6638 66.38%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7063 70.63%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.8302 83.02%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6612 66.12%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7412 74.12%
Acute Oral Toxicity (c) III 0.6290 62.90%
Estrogen receptor binding + 0.8165 81.65%
Androgen receptor binding + 0.5783 57.83%
Thyroid receptor binding - 0.5460 54.60%
Glucocorticoid receptor binding + 0.5832 58.32%
Aromatase binding + 0.5412 54.12%
PPAR gamma + 0.6971 69.71%
Honey bee toxicity - 0.7260 72.60%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8978 89.78%

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 97.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.08% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.48% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.36% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.70% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 90.79% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.73% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 89.39% 91.49%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.35% 83.57%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.12% 96.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.78% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.65% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.36% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.19% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.22% 89.00%
CHEMBL3194 P02766 Transthyretin 84.07% 90.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.23% 97.53%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.92% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.08% 94.33%

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.
Jasminum multiflorum

Cross-Links

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PubChem 14781477
LOTUS LTS0175281
wikiData Q105124426