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methyl (4S,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]ethyl]-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 6bcb4de6-35ee-4194-9aff-2429bf43469b
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name methyl (4S,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]ethyl]-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/C34H46O19/c1-5-16-17(18(31(44)47-4)13-49-32(16)53-34-29(43)26(40)24(38)21(12-36)50-34)11-23(37)48-14-22-25(39)27(41)28(42)33(51-22)52-30-19(45-2)9-15(7-6-8-35)10-20(30)46-3/h5-7,9-10,13,17,21-22,24-29,32-36,38-43H,8,11-12,14H2,1-4H3/b7-6+,16-5?/t17-,21+,22+,24+,25+,26-,27-,28+,29+,32-,33-,34-/m0/s1
InChI Key UUUCHDSMSNBEBE-SPPBSYDASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46O19
Molecular Weight 758.70 g/mol
Exact Mass 758.26332923 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -2.38
H-Bond Acceptor 19
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (4S,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]ethyl]-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 - 0.6883 68.83%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6466 64.66%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.7536 75.36%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7923 79.23%
P-glycoprotein inhibitior + 0.6855 68.55%
P-glycoprotein substrate + 0.5296 52.96%
CYP3A4 substrate + 0.6840 68.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition - 0.7379 73.79%
CYP2C9 inhibition - 0.7956 79.56%
CYP2C19 inhibition - 0.7291 72.91%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.8515 85.15%
CYP2C8 inhibition + 0.7729 77.29%
CYP inhibitory promiscuity - 0.7910 79.10%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6528 65.28%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.8311 83.11%
Skin corrosion - 0.9549 95.49%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7178 71.78%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.7823 78.23%
skin sensitisation - 0.8139 81.39%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5987 59.87%
Acute Oral Toxicity (c) III 0.6427 64.27%
Estrogen receptor binding + 0.8134 81.34%
Androgen receptor binding + 0.5843 58.43%
Thyroid receptor binding + 0.5338 53.38%
Glucocorticoid receptor binding + 0.7315 73.15%
Aromatase binding + 0.5282 52.82%
PPAR gamma + 0.7245 72.45%
Honey bee toxicity - 0.7256 72.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9122 91.22%

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
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.63% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.88% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.15% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.80% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.70% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.60% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.09% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.72% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.15% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.11% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.58% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 83.46% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.91% 94.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.39% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.10% 85.14%

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.
Syringa reticulata

Cross-Links

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PubChem 162819961
LOTUS LTS0018579
wikiData Q105279595