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3,4,5-Trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-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 04a8c257-b2c2-4da6-9648-29d262f7b64f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)(C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)(C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI InChI=1S/C53H84O23/c1-21-30(57)32(59)36(63)43(70-21)75-41-39(73-44-37(64)33(60)31(58)25(19-54)71-44)24(55)20-69-46(41)76-47(68)53-16-15-48(2,3)17-23(53)22-9-10-27-50(6)13-12-29(72-45-38(65)34(61)35(62)40(74-45)42(66)67)49(4,5)26(50)11-14-51(27,7)52(22,8)18-28(53)56/h9,21,23-41,43-46,54-65H,10-20H2,1-8H3,(H,66,67)
InChI Key SIVLPOCXZDTMCP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O23
Molecular Weight 1089.20 g/mol
Exact Mass 1088.54033892 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP 1.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,5-Trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-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 97.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.39% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.20% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.62% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.28% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.44% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.25% 94.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.57% 89.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.13% 97.09%
CHEMBL5028 O14672 ADAM10 86.06% 97.50%
CHEMBL2581 P07339 Cathepsin D 85.60% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 84.46% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.86% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.59% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.25% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 80.72% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 80.58% 92.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.01% 89.67%

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.
Codonopsis lanceolata

Cross-Links

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PubChem 162971884
LOTUS LTS0230650
wikiData Q105254098