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6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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 045d5d1b-ff75-4f67-b762-c5f3cd10152b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-41(76-45-37(65)34(62)31(59)25(20-56)72-45)39(67)40(42(77-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)
InChI Key LEEYYHJQGXOXHR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O24
Molecular Weight 1119.20 g/mol
Exact Mass 1118.55090361 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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 97.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.30% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.93% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.86% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.85% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.49% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.41% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.74% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.60% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.33% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.65% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.61% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.09% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.02% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.00% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Polyscias fruticosa

Cross-Links

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PubChem 45359654
LOTUS LTS0098556
wikiData Q105150533