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

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Internal ID 8f19a0f5-a789-42af-ae12-cf5e329b0dea
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3S,4R,5S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(CO2)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(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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-49-42(68)45(39(65)32(16-57)74-49)78-52-47(40(66)37(63)31(15-56)76-52)80-51-46(36(62)29(60)20-71-51)79-50-43(69)44(38(64)33(17-58)75-50)77-48-41(67)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21-,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-/m1/s1
InChI Key ZOIGFKNVOAAVEW-MJPJKNLESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H90O26
Molecular Weight 1167.30 g/mol
Exact Mass 1166.57203297 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP -1.30

Synonyms

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There are no found synonyms.

2D Structure

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

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 98.31% 96.09%
CHEMBL233 P35372 Mu opioid receptor 97.27% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.00% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 94.16% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.87% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.43% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 91.18% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.02% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.01% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.92% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.88% 95.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 90.32% 97.86%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.67% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.36% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.76% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.11% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 87.89% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.47% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.43% 91.24%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.71% 93.10%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.94% 98.99%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.67% 86.92%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.46% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.45% 97.31%
CHEMBL206 P03372 Estrogen receptor alpha 83.07% 97.64%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.98% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.87% 95.89%
CHEMBL204 P00734 Thrombin 81.35% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.09% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.08% 95.36%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.53% 80.33%

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.
Yucca aloifolia

Cross-Links

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PubChem 162873737
LOTUS LTS0217642
wikiData Q105380510