Identification

PhytoHub ID
PHUB000954
Name
Ginsenoside Rg2
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
785.025
Monoisotopic Mass
784.497292378
Chemical Formula
C42H72O13
IUPAC Name
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(3aR,5R,9aR,11S)-7,11-dihydroxy-1-[(5E)-2-hydroxy-6-methyloct-5-en-2-yl]-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
InChI Key
QOVKKEKBURQILF-HOJASPKOSA-N
InChI Identifier
InChI=1S/C42H72O13/c1-9-20(2)11-10-14-42(8,51)22-12-15-40(6)24-18-26(36-39(4,5)28(45)13-16-41(36,7)23(24)17-25(44)29(22)40)53-38-35(33(49)31(47)27(19-43)54-38)55-37-34(50)32(48)30(46)21(3)52-37/h11,21-38,43-51H,9-10,12-19H2,1-8H3/b20-11+/t21-,22?,23?,24?,25-,26+,27+,28?,29?,30-,31+,32+,33-,34+,35+,36?,37-,38+,40+,41+,42-/m0/s1
SMILES
CC\C(C)=C\CCC(C)(O)C1CC[[email protected]@]2(C)C1[[email protected]@H](O)CC1C2C[[email protected]@H](O[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O[[email protected]@H]2O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]2O)C2C(C)(C)C(O)CC[[email protected]]12C
Structure

Calculated Properties

Solubility (ALOGPS)
1.75e-01 g/l
LogS (ALOGPS)
-3.65
LogP (ALOGPS)
1.69
Hydrogen Acceptors
13
Hydrogen Donors
9
Rotatable Bond Count
10
Polar Surface Area
218.98999999999995
Refractivity
202.23719999999994
Polarizability
86.2261892669697
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9010946832290703
pKa (strongest acidic)
12.098254574189765
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Precursor Taxonomy

PrecursorFamilyClassSub-class
Ginsenoside ReTerpenoidsTriterpenoidsSaponinsShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["12-hydroxysteroids", "3-hydroxysteroids", "Acetals", "Cyclic alcohols and derivatives", "Disaccharides", "Hydrocarbon derivatives", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["12-hydroxysteroid", "20-hydroxysteroid", "3-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Cyclic alcohol", "Disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxysteroid", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steroid", "Tertiary alcohol", "Triterpenoid"]

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ginsenoside Re Ginsenoside Rg2raturine (minor)Not AvailableC42H72O13784.497292378 Publications
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