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[(1R,2R,4S,7S,8R,9R,12S,13S,16S)-2,7-dihydroxy-16-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,9-dimethyl-3,6-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-13-yl]methyl acetate

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

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Internal ID 2773cccf-4eb6-4411-bac3-f550b03b8eed
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(1R,2R,4S,7S,8R,9R,12S,13S,16S)-2,7-dihydroxy-16-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,9-dimethyl-3,6-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-13-yl]methyl acetate
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CCC5(C6C(COC6(C)O)OC5(C4CC=C3C2)O)C)COC(=O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC)OC
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H]6[C@@H](CO[C@]6(C)O)O[C@@]5([C@@H]4CC=C3C2)O)C)COC(=O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)O)OC)OC
InChI InChI=1S/C56H90O25/c1-24-45(33(59)18-38(71-24)75-30-13-16-55(23-69-28(5)58)29(17-30)11-12-32-31(55)14-15-53(6)50-37(81-56(32,53)65)22-70-54(50,7)64)77-39-19-34(66-8)46(25(2)72-39)78-40-20-35(67-9)47(26(3)73-40)79-52-44(63)49(68-10)48(27(4)74-52)80-51-43(62)42(61)41(60)36(21-57)76-51/h11,24-27,30-52,57,59-65H,12-23H2,1-10H3/t24-,25-,26-,27-,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-/m1/s1
InChI Key HKZYYBLLXDBVGF-GQEYKBIWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H90O25
Molecular Weight 1163.30 g/mol
Exact Mass 1162.57711835 g/mol
Topological Polar Surface Area (TPSA) 327.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4S,7S,8R,9R,12S,13S,16S)-2,7-dihydroxy-16-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,9-dimethyl-3,6-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-13-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 99.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.48% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.12% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.45% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.71% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.98% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.88% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.85% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.71% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.34% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.79% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.09% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.95% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.52% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.64% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.22% 96.90%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.91% 94.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.67% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.35% 96.00%
CHEMBL1914 P06276 Butyrylcholinesterase 81.98% 95.00%
CHEMBL2581 P07339 Cathepsin D 81.94% 98.95%
CHEMBL5028 O14672 ADAM10 81.81% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.00% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.79% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.35% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.33% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101761232
LOTUS LTS0065894
wikiData Q105030047