Identification

PhytoHub ID
PHUB000011
Name
Asparagoside A
Systematic Name
Not Available
Synonyms
  • (3beta,5beta,25S)-Spirostan-3-yl beta-D-glucopyranoside
  • Sarsasaponin monoglucoside
CAS Number
Not Available
Average Mass
578.787
Monoisotopic Mass
578.381868699
Chemical Formula
C33H54O8
IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxane-3,4,5-triol
InChI Key
ZNEIIZNXGCIAAL-TXUJEBAWSA-N
InChI Identifier
InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1
SMILES
[H]OC[[email protected]@]1([H])O[[email protected]@]([H])(O[[email protected]@]2([H])CC[[email protected]@]3(C)[[email protected]]([H])(CC[[email protected]@]4([H])[[email protected]]5([H])C[[email protected]]6([H])O[[email protected]]7(CC[[email protected]]([H])(C)CO7)[[email protected]@]([H])(C)[[email protected]]6([H])[[email protected]@]5(C)CC[[email protected]]34[H])C2)[[email protected]]([H])(O[H])[[email protected]@]([H])(O[H])[[email protected]]1([H])O[H]
Structure

Calculated Properties

Solubility (ALOGPS)
5.50e-03 g/l
LogS (ALOGPS)
-5.02
LogP (ALOGPS)
2.79
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
117.84000000000002
Refractivity
151.8292
Polarizability
66.4168728133998
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083541525649
pKa (strongest acidic)
12.210576079649135
Number of Rings
7
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Steroids and steroid derivatives
Super-class
Lipids and lipid-like molecules
Sub-class
Steroidal glycosides
Direct Parent Name
Steroidal saponins
Alternative Parent Names
["Hydrocarbon derivatives", "Ketals", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Spirostanes and derivatives", "Tetrahydrofurans", "Triterpenoids"]
External Descriptor Annotations
["Spirostanols and derivatives", "monosaccharide derivative", "spirostan", "sterol 3-beta-D-glucoside"]
Substituent Names
["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Glycosyl compound", "Hydrocarbon derivative", "Ketal", "Monosaccharide", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Spirostane skeleton", "Steroidal saponin", "Tetrahydrofuran", "Triterpenoid"]

Spectra

No spectra information available

Food Sources

NameGroup
AsparagusVegetables, Other vegetables PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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