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6-[[8a-Carboxy-11-[[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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 840b5ee7-e72f-4328-8329-a50652b28d63
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-carboxy-11-[[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)CC=C5C3(CCC6(C5CC(CC6)(C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C(=O)O)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)CC=C5C3(CCC6(C5CC(CC6)(C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C(=O)O)C)C)C
InChI InChI=1S/C47H74O19/c1-42(2)25-9-12-46(6)26(44(25,4)11-10-27(42)64-39-34(56)30(52)32(54)35(65-39)37(57)58)8-7-21-22-17-43(3,13-15-47(22,41(59)60)16-14-45(21,46)5)20-62-40-36(31(53)29(51)24(18-48)63-40)66-38-33(55)28(50)23(49)19-61-38/h7,22-36,38-40,48-56H,8-20H2,1-6H3,(H,57,58)(H,59,60)
InChI Key IWKXVLBTCBKNTM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O19
Molecular Weight 943.10 g/mol
Exact Mass 942.48243013 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-Carboxy-11-[[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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 97.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.20% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.84% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.23% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.05% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 87.70% 95.93%
CHEMBL5028 O14672 ADAM10 86.43% 97.50%
CHEMBL2581 P07339 Cathepsin D 85.02% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.59% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.26% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.25% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.96% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.50% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.91% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.44% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%

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.
Medicago arabica

Cross-Links

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PubChem 162931393
LOTUS LTS0121188
wikiData Q105121711