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5-[6-[2-[6-(15,19-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

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 b0be1016-1df6-4870-b6d4-e70a2ce19ee8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 5-[6-[2-[6-(15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)OC(=O)CC(C)(CC(=O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)OC(=O)CC(C)(CC(=O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1
InChI InChI=1S/C56H90O28/c1-21-6-9-56(75-19-21)22(2)37-30(84-56)11-25-23-10-27(60)26-12-29(28(61)13-55(26,5)24(23)7-8-54(25,37)4)77-50-45(72)42(69)46(33(18-59)80-50)81-52-48(83-51-44(71)41(68)38(65)31(16-57)78-51)47(40(67)32(17-58)79-52)82-49-43(70)39(66)34(20-74-49)76-36(64)15-53(3,73)14-35(62)63/h21-34,37-52,57-61,65-73H,6-20H2,1-5H3,(H,62,63)
InChI Key ALSGGXFFRDJSPT-UHFFFAOYSA-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) 439.00 Ų
XlogP -3.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[6-[2-[6-(15,19-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

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 98.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.70% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.25% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.93% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 94.39% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.26% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 93.26% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.38% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.33% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.29% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.64% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 91.29% 98.10%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 90.32% 97.86%
CHEMBL233 P35372 Mu opioid receptor 89.76% 97.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.76% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.69% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.35% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.24% 89.05%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.22% 98.75%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.10% 97.31%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.10% 97.28%
CHEMBL2581 P07339 Cathepsin D 85.78% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.34% 94.45%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.32% 94.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.16% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.12% 96.90%
CHEMBL5028 O14672 ADAM10 83.98% 97.50%
CHEMBL204 P00734 Thrombin 83.95% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 83.93% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 83.36% 90.17%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.17% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.80% 93.04%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.64% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.39% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.32% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 81.79% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.43% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.78% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 80.68% 95.93%
CHEMBL1881 P43116 Prostanoid EP2 receptor 80.45% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.23% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.09% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.04% 97.29%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.02% 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.
Allium giganteum
Allium schubertii

Cross-Links

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PubChem 162884679
LOTUS LTS0208852
wikiData Q104914326