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(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-15,18,19-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 1abf578e-c0e3-4915-b45b-415876d07326
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-15,18,19-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)O)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]4C[C@H]([C@@]6([C@@]5(C[C@H]([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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)O)O)C)C)OC1
InChI InChI=1S/C50H82O25/c1-18-5-8-50(67-16-18)19(2)31-25(75-50)10-22-20-9-30(56)49(65)12-26(23(54)11-48(49,4)21(20)6-7-47(22,31)3)68-44-38(63)35(60)40(28(14-52)70-44)73-46-42(74-45-37(62)34(59)33(58)27(13-51)69-45)39(64)41(29(15-53)71-46)72-43-36(61)32(57)24(55)17-66-43/h18-46,51-65H,5-17H2,1-4H3/t18-,19+,20-,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-/m1/s1
InChI Key PAANZBGJXWVUIR-MSTKBGCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O25
Molecular Weight 1083.20 g/mol
Exact Mass 1082.51451810 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP -4.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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]-15,18,19-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
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.52% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.10% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.81% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.48% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.77% 95.50%
CHEMBL204 P00734 Thrombin 92.95% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.41% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 91.96% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.81% 92.86%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.64% 85.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.87% 95.58%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.05% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.90% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 88.41% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.73% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.00% 97.28%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.95% 96.21%
CHEMBL233 P35372 Mu opioid receptor 86.80% 97.93%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 86.53% 99.17%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.09% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.86% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.69% 92.94%
CHEMBL206 P03372 Estrogen receptor alpha 85.44% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.44% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.03% 97.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.55% 94.50%
CHEMBL259 P32245 Melanocortin receptor 4 83.80% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.61% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 83.50% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 83.15% 98.10%
CHEMBL1914 P06276 Butyrylcholinesterase 83.14% 95.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.69% 96.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.60% 95.83%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.59% 97.31%
CHEMBL1871 P10275 Androgen Receptor 81.53% 96.43%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.83% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 80.42% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.17% 89.00%

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.
Allium karataviense

Cross-Links

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PubChem 163041273
LOTUS LTS0008293
wikiData Q105204320