PlantaeDB Logo
Login Sign-up

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 741414b3-2838-408b-be42-acb0ae71bfdb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H96O25/c1-23(2)26-12-17-59(54(74)84-52-45(72)41(68)38(65)30(80-52)22-76-49-46(73)42(69)47(29(20-60)79-49)82-50-43(70)39(66)35(62)24(3)77-50)19-18-57(8)27(34(26)59)10-11-32-56(7)15-14-33(55(5,6)31(56)13-16-58(32,57)9)81-53-48(37(64)28(61)21-75-53)83-51-44(71)40(67)36(63)25(4)78-51/h24-53,60-73H,1,10-22H2,2-9H3/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,56-,57+,58+,59-/m0/s1
InChI Key RLVCFPDMEANTCJ-QLSMROSUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C59H96O25
Molecular Weight 1205.40 g/mol
Exact Mass 1204.62406854 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP 0.00

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL233 P35372 Mu opioid receptor 96.43% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.23% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.64% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.14% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.60% 97.36%
CHEMBL2581 P07339 Cathepsin D 93.59% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.14% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.06% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.77% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.16% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.96% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.37% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.03% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.13% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 86.63% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.31% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.27% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.42% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.42% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.24% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.09% 97.33%
CHEMBL325 Q13547 Histone deacetylase 1 84.25% 95.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.09% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.74% 95.83%
CHEMBL5028 O14672 ADAM10 83.41% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.11% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.64% 94.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.23% 97.86%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.10% 92.32%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.87% 89.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.83% 96.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.82% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.46% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.41% 82.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.39% 97.79%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163047452
LOTUS LTS0220712
wikiData Q105240559