PlantaeDB Logo
Login Sign-up

[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-1-hydroxy-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

Top
Internal ID ffa7b949-b86b-4518-a3e4-7ce97dd85da2
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,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-1-hydroxy-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/C42H68O15/c1-37(2)13-15-42(36(53)57-35-32(51)30(49)28(47)22(18-44)55-35)16-14-40(5)20(26(42)33(37)52)7-8-24-38(3)11-10-25(39(4,19-45)23(38)9-12-41(24,40)6)56-34-31(50)29(48)27(46)21(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,38+,39+,40-,41-,42+/m1/s1
InChI Key SIRZWEUDBHEGCL-DYOWLVBVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H68O15
Molecular Weight 813.00 g/mol
Exact Mass 812.45582146 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 1.50

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-1-hydroxy-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 97.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.99% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.88% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.57% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.52% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.09% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.02% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.96% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.62% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 81.86% 92.50%
CHEMBL2581 P07339 Cathepsin D 81.35% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.33% 99.17%
CHEMBL237 P41145 Kappa opioid receptor 80.81% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.39% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.32% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.13% 91.07%

Plants that contains it

Top
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.
Rosenbergiodendron formosum

Cross-Links

Top
PubChem 163052704
LOTUS LTS0075478
wikiData Q105253992