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(4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 a1e52f56-b252-48a7-8880-280d0fc527eb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O20/c1-43(2)11-13-48(42(61)62)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(45(4,20-52)27(44)9-10-47(28,46)6)68-41-35(60)37(31(56)26(19-51)65-41)67-40-34(59)36(30(55)25(18-50)64-40)66-39-33(58)32(57)29(54)24(17-49)63-39/h7,22-41,49-60H,8-20H2,1-6H3,(H,61,62)/t22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
InChI Key XZQABKURQWHUHE-IMTYLIJFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O20
Molecular Weight 975.10 g/mol
Exact Mass 974.50864487 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 98.28% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.16% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.58% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.58% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.49% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.30% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.28% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.82% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.10% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.19% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.40% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 81.30% 92.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.92% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.90% 93.00%

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.
Caryocar glabrum

Cross-Links

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PubChem 102176282
LOTUS LTS0123346
wikiData Q105345102