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methyl 5-ethylidene-4-[2-[[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-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 92a41d83-30a8-4d27-9fd4-dce574f55aa9
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name methyl 5-ethylidene-4-[2-[[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[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)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)O
SMILES (Isomeric) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)O
InChI InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-38(59)36(57)33(54)28(15-49)70-47)13-31(52)67-19-30-35(56)41(40(61)46(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-48-39(60)37(58)34(55)29(16-50)71-48/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3
InChI Key SCKRHUVAHHWUON-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H64O27
Molecular Weight 1073.00 g/mol
Exact Mass 1072.36349676 g/mol
Topological Polar Surface Area (TPSA) 402.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -3.78
H-Bond Acceptor 27
H-Bond Donor 11
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-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-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 - 0.7593 75.93%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7842 78.42%
OATP2B1 inhibitior - 0.8645 86.45%
OATP1B1 inhibitior + 0.7211 72.11%
OATP1B3 inhibitior + 0.9177 91.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9099 90.99%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.6524 65.24%
CYP3A4 substrate + 0.7023 70.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.7898 78.98%
CYP2C9 inhibition - 0.8070 80.70%
CYP2C19 inhibition - 0.7455 74.55%
CYP2D6 inhibition - 0.8987 89.87%
CYP1A2 inhibition - 0.8484 84.84%
CYP2C8 inhibition + 0.8260 82.60%
CYP inhibitory promiscuity - 0.8446 84.46%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6131 61.31%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.8085 80.85%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7005 70.05%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6230 62.30%
Acute Oral Toxicity (c) III 0.6659 66.59%
Estrogen receptor binding + 0.7864 78.64%
Androgen receptor binding + 0.7059 70.59%
Thyroid receptor binding + 0.6130 61.30%
Glucocorticoid receptor binding + 0.7654 76.54%
Aromatase binding - 0.4866 48.66%
PPAR gamma + 0.7931 79.31%
Honey bee toxicity - 0.6811 68.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8322 83.22%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.67% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.27% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.62% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.41% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.25% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.99% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 92.44% 94.73%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.05% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.32% 95.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.21% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 85.17% 91.49%
CHEMBL5255 O00206 Toll-like receptor 4 84.40% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.71% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 82.93% 97.79%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.65% 95.83%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.46% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.45% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.06% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.23% 89.00%

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.
Ligustrum lucidum

Cross-Links

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PubChem 162886392
LOTUS LTS0165214
wikiData Q105250245