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(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

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 e7699bc9-c80a-42a7-a805-87cbc1a2af06
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(CO2)(CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[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@](CO2)(CO)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)C)OC1
InChI InChI=1S/C56H90O28/c1-21-7-10-56(74-18-21)22(2)34-28(84-56)12-27-25-6-5-23-11-24(8-9-53(23,3)26(25)13-33(62)54(27,34)4)75-48-41(69)38(66)43(31(16-59)78-48)80-51-46(83-49-40(68)37(65)35(63)29(14-57)76-49)45(36(64)30(15-58)77-51)82-50-42(70)39(67)44(32(17-60)79-50)81-52-47(71)55(72,19-61)20-73-52/h21-32,34-52,57-61,63-72H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31-,32-,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 RQUNMOSURXCNON-SOIVHFRLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H90O28
Molecular Weight 1211.30 g/mol
Exact Mass 1210.56186221 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP -3.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.12% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.85% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.51% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.28% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.24% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 90.71% 92.98%
CHEMBL226 P30542 Adenosine A1 receptor 90.01% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.67% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.50% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 89.04% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.62% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 88.51% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.74% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.61% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.41% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.07% 89.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.25% 98.99%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.24% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.93% 94.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.56% 92.86%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.48% 97.53%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.03% 96.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.80% 93.18%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.01% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.98% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.87% 95.71%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.53% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.45% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.30% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.16% 86.92%

Plants that contains it

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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.
Chlorophytum comosum

Cross-Links

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PubChem 101693301
LOTUS LTS0175289
wikiData Q105243675