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[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 63d8df17-94c9-4efb-8309-504e2a2cb6e7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H68O16/c1-37(2)11-13-42(36(54)58-35-31(52)29(50)27(48)22(17-44)56-35)14-12-40(5)19(25(42)32(37)53)7-8-24-38(3)15-20(46)33(39(4,18-45)23(38)9-10-41(24,40)6)57-34-30(51)28(49)26(47)21(16-43)55-34/h7,20-35,43-53H,8-18H2,1-6H3/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,38+,39+,40-,41-,42+/m1/s1
InChI Key BTXBJBQCQAYUTQ-WGMDWJANSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O16
Molecular Weight 829.00 g/mol
Exact Mass 828.45073608 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 98.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.37% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.19% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.37% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.34% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.24% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.87% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.20% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.09% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.79% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.69% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.22% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.16% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.22% 92.50%
CHEMBL2581 P07339 Cathepsin D 80.78% 98.95%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.74% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.57% 94.00%

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.
Trachelospermum asiaticum

Cross-Links

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PubChem 21637755
LOTUS LTS0075585
wikiData Q104945921