PlantaeDB Logo
Login Sign-up

[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-1-but-1-en-2-yl-9-hydroperoxy-5a,5b,8,8,11a-pentamethyl-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 ce18efcf-7fee-471e-b461-3de5867242b6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-1-but-1-en-2-yl-9-hydroperoxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical) CCC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OO)C)C(=O)OC6(C(C(C(C(O6)COC7(C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OO)C)C(=O)O[C@]6([C@H](C([C@@H](C(O6)CO[C@]7([C@H](C([C@@H](C(O7)CO)OC8[C@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C49H80O20/c1-9-22(2)24-12-17-47(19-18-45(7)25(31(24)47)10-11-29-44(6)15-14-30(69-62)43(4,5)28(44)13-16-46(29,45)8)42(59)68-49(61)39(57)35(54)33(52)27(67-49)21-63-48(60)40(58)37(56)38(26(20-50)66-48)65-41-36(55)34(53)32(51)23(3)64-41/h23-41,50-58,60-62H,2,9-21H2,1,3-8H3/t23-,24+,25-,26?,27?,28+,29-,30-,31-,32-,33-,34+,35?,36+,37?,38-,39+,40+,41?,44+,45-,46-,47+,48+,49-/m1/s1
InChI Key ITNGAGQTULAZRA-STBLJEOWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C49H80O20
Molecular Weight 989.10 g/mol
Exact Mass 988.52429494 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP 2.10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-1-but-1-en-2-yl-9-hydroperoxy-5a,5b,8,8,11a-pentamethyl-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 96.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.01% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.04% 92.94%
CHEMBL2581 P07339 Cathepsin D 93.81% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.72% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 93.38% 95.93%
CHEMBL233 P35372 Mu opioid receptor 92.31% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.81% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.12% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.91% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.72% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.17% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.93% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.82% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL4072 P07858 Cathepsin B 84.34% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.14% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.98% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.87% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.79% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.43% 97.36%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.41% 97.53%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.31% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.32% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.15% 92.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.47% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.13% 96.77%
CHEMBL5028 O14672 ADAM10 80.79% 97.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.62% 92.86%

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 162817478
LOTUS LTS0049606
wikiData Q105120156