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4-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyloxane-3,5-diol

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 f02a931f-f37f-447f-bcaa-2b932d9ac527
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyloxane-3,5-diol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)O)O
InChI InChI=1S/C48H80O18/c1-22-31(54)38(66-41-35(58)33(56)37(27(19-50)63-41)65-40-34(57)32(55)26(18-49)62-40)36(59)42(61-22)64-30-10-11-44(4)28(45(30,5)20-51)9-12-46(6)39(44)25(60-8)15-23-24-16-43(2,3)13-14-48(24,21-52)29(53)17-47(23,46)7/h15,22,24-42,49-59H,9-14,16-21H2,1-8H3
InChI Key SOTSKKGIAKIEFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O18
Molecular Weight 945.10 g/mol
Exact Mass 944.53446570 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyloxane-3,5-diol

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 96.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.68% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.31% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.09% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.64% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.81% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.15% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.74% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.98% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.59% 86.92%
CHEMBL1937 Q92769 Histone deacetylase 2 84.59% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.00% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.83% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.08% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.42% 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.
Scrophularia kakudensis

Cross-Links

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PubChem 163039951
LOTUS LTS0222155
wikiData Q105257192