PlantaeDB Logo
Login Sign-up

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-3'-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 581010de-7c81-498f-82b9-c2fd1037bcf5
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-2-(hydroxymethyl)-6-[(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-3'-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)OC1)OC1C(C(C(CO1)O)O)O
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)C)OC1)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O
InChI InChI=1S/C49H80O21/c1-19-12-31(67-43-37(57)34(54)27(51)17-61-43)49(63-16-19)20(2)32-29(70-49)14-26-24-7-6-22-13-23(8-10-47(22,4)25(24)9-11-48(26,32)5)65-46-42(69-44-38(58)35(55)28(52)18-62-44)40(60)41(30(15-50)66-46)68-45-39(59)36(56)33(53)21(3)64-45/h19-46,50-60H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,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-/m0/s1
InChI Key WIQRSGSATANHDI-FIQBMPOHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C49H80O21
Molecular Weight 1005.10 g/mol
Exact Mass 1004.51920956 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -0.80

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-2-(hydroxymethyl)-6-[(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-3'-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 98.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.09% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.78% 96.61%
CHEMBL204 P00734 Thrombin 94.79% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.08% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.00% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 92.37% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.99% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 89.13% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.83% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.75% 89.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 87.98% 95.36%
CHEMBL226 P30542 Adenosine A1 receptor 87.89% 95.93%
CHEMBL1871 P10275 Androgen Receptor 87.40% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.29% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.78% 86.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.54% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.36% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.58% 95.89%
CHEMBL233 P35372 Mu opioid receptor 85.54% 97.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.52% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.51% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.99% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.17% 92.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.91% 97.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.84% 91.24%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.51% 97.31%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.43% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.86% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.75% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 82.26% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.99% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.79% 96.77%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.51% 92.32%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.95% 98.99%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.72% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.67% 80.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.27% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.26% 100.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.13% 91.65%

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.
Asparagus filicinus

Cross-Links

Top
PubChem 101523866
LOTUS LTS0056764
wikiData Q105306447