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[6-[[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 16e43b98-0533-4bbf-94af-d984a633e571
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H94O26/c1-53(2)14-16-58(17-15-56(6)24(25(58)18-53)8-9-32-55(5)12-11-33(54(3,4)31(55)10-13-57(32,56)7)82-48-43(71)35(63)27(61)21-76-48)52(74)84-50-45(73)40(68)37(65)29(80-50)23-78-51-46(83-49-44(72)39(67)36(64)28(19-59)79-49)41(69)38(66)30(81-51)22-77-47-42(70)34(62)26(60)20-75-47/h8,25-51,59-73H,9-23H2,1-7H3
InChI Key GDRGBOLQGNWFFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H94O26
Molecular Weight 1207.30 g/mol
Exact Mass 1206.60333310 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -1.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.04% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.94% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.23% 95.93%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.04% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.18% 96.77%
CHEMBL2581 P07339 Cathepsin D 88.44% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.87% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 86.55% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.72% 100.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.13% 83.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.51% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.90% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.91% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.36% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.94% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.82% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.56% 86.33%
CHEMBL5028 O14672 ADAM10 81.46% 97.50%

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.
Agrostemma brachyloba

Cross-Links

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PubChem 163049973
LOTUS LTS0077130
wikiData Q105006900