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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,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 ce8d3d0b-f6a3-401e-826b-df4666953174
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,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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(CO9)OC2C(C(C(C(O2)C)O)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](CO9)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)C)OC1
InChI InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-28(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(60)55(27,34)5)75-51-45(71)41(67)46(31(17-59)78-51)80-53-48(82-52-44(70)40(66)36(62)29(15-57)76-52)47(38(64)30(16-58)77-53)81-49-42(68)37(63)32(19-72-49)79-50-43(69)39(65)35(61)22(3)74-50/h20-32,34-53,57-59,61-71H,6-19H2,1-5H3/t20-,21+,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 ROAAODWNLXZXBS-DKGJQQQWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H90O27
Molecular Weight 1195.30 g/mol
Exact Mass 1194.56694759 g/mol
Topological Polar Surface Area (TPSA) 411.00 Ų
XlogP -3.10

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,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 98.77% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.11% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.95% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.72% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.35% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.06% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.39% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.76% 91.24%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.68% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 86.42% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.25% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.99% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.72% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.35% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.00% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.90% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.15% 96.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.13% 93.04%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.25% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.85% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.75% 99.23%
CHEMBL2581 P07339 Cathepsin D 81.75% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 81.58% 98.10%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.50% 98.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.21% 92.98%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 80.00% 92.86%

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.
Agave macroacantha

Cross-Links

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PubChem 163192222
LOTUS LTS0120916
wikiData Q105241981