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4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[[7,8,9-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 c8f38179-c705-4903-aa1f-61d6d62c1f60
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[[7,8,9-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H82O22/c1-10-21(2)43(67)74-41-40(64)52(20-55)23(17-47(41,3)4)22-11-12-27-49(7)15-14-28(48(5,6)26(49)13-16-50(27,8)51(22,9)38(62)39(52)63)70-46-37(73-45-33(60)31(58)29(56)24(18-53)68-45)35(34(61)36(72-46)42(65)66)71-44-32(59)30(57)25(19-54)69-44/h10-11,23-41,44-46,53-64H,12-20H2,1-9H3,(H,65,66)
InChI Key OSURIFGREXTNLJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O22
Molecular Weight 1059.20 g/mol
Exact Mass 1058.52977424 g/mol
Topological Polar Surface Area (TPSA) 362.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[[7,8,9-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 98.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.17% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.17% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.83% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.29% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.43% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.96% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.77% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.40% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.56% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.26% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.98% 96.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.75% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.47% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.40% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.17% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.13% 100.00%

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.
Aesculus pavia

Cross-Links

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PubChem 75227447
LOTUS LTS0043709
wikiData Q105199332