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Methyl 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]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-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 f02565cb-b420-4056-a989-1a863811e62b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 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]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)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)OC)O)OC7C(C(C(C(O7)CO)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/C55H88O24/c1-50(2)15-17-55(49(70)79-47-39(67)36(64)33(61)27(22-58)74-47)18-16-53(6)23(24(55)19-50)9-10-29-52(5)13-12-30(51(3,4)28(52)11-14-54(29,53)7)75-48-43(78-46-38(66)35(63)32(60)26(21-57)73-46)41(40(68)42(77-48)44(69)71-8)76-45-37(65)34(62)31(59)25(20-56)72-45/h9,24-43,45-48,56-68H,10-22H2,1-8H3
InChI Key DQGMAYONHHBQRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H88O24
Molecular Weight 1133.30 g/mol
Exact Mass 1132.56655367 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 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]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-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 98.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.02% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.38% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.99% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.57% 95.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.00% 94.33%
CHEMBL2581 P07339 Cathepsin D 86.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.04% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 84.78% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.74% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.65% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.24% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.16% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.21% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.18% 92.62%

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.
Aralia chinensis
Calendula officinalis

Cross-Links

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PubChem 162905379
LOTUS LTS0135483
wikiData Q104986933