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[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 ab35fc5d-e268-454f-aa7a-ad8e50bac979
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
InChI InChI=1S/C47H76O18/c1-21-9-14-47(42(59)65-41-36(57)34(55)32(53)26(18-49)62-41)16-15-45(5)23(30(47)22(21)2)7-8-28-43(3)12-11-29(44(4,20-50)27(43)10-13-46(28,45)6)63-39-37(58)38(24(51)19-60-39)64-40-35(56)33(54)31(52)25(17-48)61-40/h7,21-22,24-41,48-58H,8-20H2,1-6H3
InChI Key DLXQOPJKFDKIKX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 97.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.92% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.39% 97.36%
CHEMBL2581 P07339 Cathepsin D 87.25% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.12% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.89% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.04% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.90% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 83.68% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.59% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 83.24% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.05% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.37% 100.00%
CHEMBL5028 O14672 ADAM10 82.29% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.04% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.60% 91.07%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.35% 86.92%

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.
Ilex paraguariensis

Cross-Links

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PubChem 162896601
LOTUS LTS0262785
wikiData Q104984848