PlantaeDB Logo
Login Sign-up

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3S,4aS,6aR,6bS,8aR,9R,14aS,14bS)-1,9-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 1a503988-c726-441c-af31-e643c405c776
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3S,4aS,6aR,6bS,8aR,9R,14aS,14bS)-1,9-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H68O12/c1-20-29(46)31(48)33(50)35(51-20)54-34-32(49)30(47)23(19-43)52-36(34)53-28-16-26(44)42(9)24(38(28,4)5)12-13-41(8)25(42)11-10-21-22-17-37(2,3)18-27(45)39(22,6)14-15-40(21,41)7/h10-11,20,23-36,43-50H,12-19H2,1-9H3/t20-,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33+,34+,35-,36-,39+,40+,41+,42-/m0/s1
InChI Key CJLCWNDABGLLHV-NXWLSAEISA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H68O12
Molecular Weight 765.00 g/mol
Exact Mass 764.47107760 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 3.40

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3S,4aS,6aR,6bS,8aR,9R,14aS,14bS)-1,9-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 98.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.00% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.98% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.94% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.09% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.12% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.31% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.89% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 86.79% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 84.83% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.76% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.98% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.85% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.29% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.16% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.32% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.85% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.21% 100.00%

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.
Taverniera aegyptiaca

Cross-Links

Top
PubChem 101243222
LOTUS LTS0071220
wikiData Q104961326