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4-ethyl-6-[18-methyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one

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 48040100-732d-4d8c-b544-5a76a81e46db
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 4-ethyl-6-[18-methyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one
SMILES (Canonical) CCC1CC(OC(=O)C1)CCCCCCCCCCCCCCCCC(C(C)CC)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O
SMILES (Isomeric) CCC1CC(OC(=O)C1)CCCCCCCCCCCCCCCCC(C(C)CC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O
InChI InChI=1S/C40H74O12/c1-5-26(3)30(51-40-38(47)36(45)34(43)31(52-40)25-48-39-37(46)35(44)33(42)27(4)49-39)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-23-28(6-2)24-32(41)50-29/h26-31,33-40,42-47H,5-25H2,1-4H3/t26?,27-,28?,29?,30?,31+,33-,34+,35+,36-,37+,38+,39+,40-/m0/s1
InChI Key HYEQMLYEKGTZJK-UFVNGJAUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H74O12
Molecular Weight 747.00 g/mol
Exact Mass 746.51802779 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 5.04
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-ethyl-6-[18-methyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6090 60.90%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8556 85.56%
OATP2B1 inhibitior - 0.5760 57.60%
OATP1B1 inhibitior + 0.8721 87.21%
OATP1B3 inhibitior + 0.8452 84.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7036 70.36%
P-glycoprotein inhibitior + 0.6907 69.07%
P-glycoprotein substrate + 0.5612 56.12%
CYP3A4 substrate + 0.6485 64.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9014 90.14%
CYP3A4 inhibition - 0.7826 78.26%
CYP2C9 inhibition - 0.8641 86.41%
CYP2C19 inhibition - 0.8070 80.70%
CYP2D6 inhibition - 0.9279 92.79%
CYP1A2 inhibition - 0.8755 87.55%
CYP2C8 inhibition - 0.5600 56.00%
CYP inhibitory promiscuity - 0.9029 90.29%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7440 74.40%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.7982 79.82%
Skin corrosion - 0.9649 96.49%
Ames mutagenesis - 0.7820 78.20%
Human Ether-a-go-go-Related Gene inhibition - 0.3863 38.63%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6717 67.17%
skin sensitisation - 0.8990 89.90%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7413 74.13%
Acute Oral Toxicity (c) III 0.6244 62.44%
Estrogen receptor binding + 0.7321 73.21%
Androgen receptor binding - 0.5586 55.86%
Thyroid receptor binding - 0.6030 60.30%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6504 65.04%
PPAR gamma + 0.6079 60.79%
Honey bee toxicity - 0.8078 80.78%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5462 54.62%
Fish aquatic toxicity + 0.9402 94.02%

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 96.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.71% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 96.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.36% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.71% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.72% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 89.96% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.63% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.44% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.31% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.28% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.48% 97.36%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.06% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.50% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.27% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.10% 90.71%
CHEMBL5957 P21589 5'-nucleotidase 84.88% 97.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.67% 95.89%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.28% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.37% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.03% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 82.87% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 82.85% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.33% 89.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.67% 80.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.33% 98.33%

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.
Cassia javanica subsp. agnes

Cross-Links

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PubChem 11968940
NPASS NPC213344