PlantaeDB Logo
Login Sign-up

(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,3R,4R,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(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 44656e7e-8c18-45a0-86a2-50b894e1cd0a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,3R,4R,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)O)C)OC1
InChI InChI=1S/C57H94O28/c1-20-8-13-57(74-19-20)21(2)31-47(85-57)36(65)32-25-7-6-23-14-24(9-11-55(23,4)26(25)10-12-56(31,32)5)76-51-43(72)39(68)46(30(18-61)79-51)82-54-49(84-52-42(71)38(67)34(63)27(15-58)77-52)48(35(64)28(16-59)78-54)83-53-44(73)40(69)45(29(17-60)80-53)81-50-41(70)37(66)33(62)22(3)75-50/h20-54,58-73H,6-19H2,1-5H3/t20-,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-,50+,51-,52+,53+,54+,55+,56-,57-/m1/s1
InChI Key YYHMOKYJFKQIPD-OCDQAIFTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C57H94O28
Molecular Weight 1227.30 g/mol
Exact Mass 1226.59316234 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -3.10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,3R,4R,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(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 97.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.76% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 94.04% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.96% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.37% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.33% 100.00%
CHEMBL233 P35372 Mu opioid receptor 90.66% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.89% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.17% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 88.11% 95.93%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.71% 97.31%
CHEMBL1951 P21397 Monoamine oxidase A 86.02% 91.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.94% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.79% 92.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.20% 97.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.96% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.77% 95.58%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.38% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.20% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.01% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.01% 92.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.39% 96.21%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.22% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.10% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.84% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.75% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.62% 94.45%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.08% 98.99%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.84% 95.83%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.69% 97.53%

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.
Camassia leichtlinii

Cross-Links

Top
PubChem 10653940
LOTUS LTS0125796
wikiData Q105368639