PlantaeDB Logo
Login Sign-up

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 900aa31d-5832-45d7-91a2-14220ff9148e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7(C(C(O8)(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC)C)O)C)C)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@]7([C@@H]([C@](O8)(CC[C@@H](C)CO[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)OC)C)O)C)C)CO)O)O)O
InChI InChI=1S/C52H86O23/c1-21(20-67-45-39(61)38(60)35(57)30(18-53)71-45)10-15-51(66-7)24(4)52(65)32(75-51)17-29-27-9-8-25-16-26(11-13-49(25,5)28(27)12-14-50(29,52)6)70-48-44(74-47-41(63)37(59)34(56)23(3)69-47)42(64)43(31(19-54)72-48)73-46-40(62)36(58)33(55)22(2)68-46/h8,21-24,26-48,53-65H,9-20H2,1-7H3/t21-,22+,23+,24-,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-/m1/s1
InChI Key CWIKVNQCUFTBDL-XYDWMKDXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C52H86O23
Molecular Weight 1079.20 g/mol
Exact Mass 1078.55598899 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -2.00

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.87% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 94.96% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 94.85% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.16% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.93% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.62% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.14% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.86% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.54% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.34% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.14% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.92% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.64% 89.05%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.97% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.90% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.39% 94.23%
CHEMBL1914 P06276 Butyrylcholinesterase 83.14% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.67% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.66% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.03% 92.88%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.90% 98.46%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.71% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.68% 91.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.60% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.54% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.63% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.46% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 80.29% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 80.25% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.08% 90.08%

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.
Lycianthes synanthera

Cross-Links

Top
PubChem 162889719
LOTUS LTS0044285
wikiData Q104971294