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Eryloside F

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 2f7b4a59-7312-4d50-b859-5d81386562ee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
SMILES (Canonical) CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C(=O)O
SMILES (Isomeric) C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)C(=O)O
InChI InChI=1S/C41H66O12/c1-21(2)9-8-10-22(3)23-14-18-41(37(48)49)25-11-12-28-38(4,5)29(15-16-39(28,6)24(25)13-17-40(23,41)7)52-36-34(30(44)26(43)20-50-36)53-35-33(47)32(46)31(45)27(19-42)51-35/h9,22-23,26-36,42-47H,8,10-20H2,1-7H3,(H,48,49)/t22-,23-,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,39-,40-,41+/m1/s1
InChI Key SQBRQTUQYPGKII-VRLCWGNQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O12
Molecular Weight 751.00 g/mol
Exact Mass 750.45542754 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 4.30

Synonyms

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(3S,5R,10S,13R,14S,17R)-3-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4,4,10,13-tetramethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthrene-14-carboxylic acid
(3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
RefChem:137697
(3S,10S,13R,14S,17R)-3-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4,4,10,13-tetramethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthrene-14-carboxylic acid
269055-90-5
CHEMBL374281
SCHEMBL29711584

2D Structure

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2D Structure of Eryloside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 97.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.56% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.24% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 88.85% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.48% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.17% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.87% 86.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.49% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.00% 89.00%
CHEMBL5028 O14672 ADAM10 85.92% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.52% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.19% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.17% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.07% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.59% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.46% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.54% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.37% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 83.04% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.94% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.89% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.77% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.42% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.65% 95.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.50% 82.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.14% 96.47%
CHEMBL233 P35372 Mu opioid receptor 81.09% 97.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.26% 92.94%

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.
There are no matching plants.

Cross-Links

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PubChem 9896896
LOTUS LTS0169268
wikiData Q104401550