Identification

PhytoHub ID
PHUB000169
Name
Ginsenoside Rg1
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
801.024
Monoisotopic Mass
800.492206998
Chemical Formula
C42H72O14
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
YURJSTAIMNSZAE-HHNZYBFYSA-N
InChI Identifier
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
SMILES
CC(C)=CCC[[email protected]](C)(O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)[[email protected]]1CC[[email protected]]2(C)[[email protected]@H]1[[email protected]](O)C[[email protected]@H]1[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]@H]3[[email protected]](C[[email protected]@]21C)O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
3.04e-01 g/l
LogS (ALOGPS)
-3.42
LogP (ALOGPS)
1.00
Hydrogen Acceptors
14
Hydrogen Donors
10
Rotatable Bond Count
10
Polar Surface Area
239.21999999999997
Refractivity
203.65499999999994
Polarizability
87.89778575232715
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810835428030016
pKa (strongest acidic)
11.909332023511933
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
Terpene glycosides
Direct Parent Name
Triterpene saponins
Alternative Parent Names
["12-hydroxysteroids", "14-alpha-methylsteroids", "3-beta-hydroxysteroids", "Acetals", "Alkyl glycosides", "Cyclic alcohols and derivatives", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Triterpenoids"]
External Descriptor Annotations
["12beta-hydroxy steroid", "Dammarenes", "beta-D-glucoside", "ginsenoside", "tetracyclic triterpenoid"]
Substituent Names
["12-hydroxysteroid", "14-alpha-methylsteroid", "3-beta-hydroxysteroid", "3-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl glycoside", "Cyclic alcohol", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxysteroid", "Monosaccharide", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steroid", "Triterpene saponin", "Triterpenoid"]

Spectra

Record IDSourceDescriptionView
TY000020MassBankLC-ESI-ITTOF Spectrum - -, [(M+CH3COOH)-H]-View Spectra
TY000031MassBankLC-ESI-ITTOF Spectrum - -, [M+Na]+View Spectra
TY000193MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ginsenoside Re Ginsenoside Rg1human ratplasma, urine (major)Not AvailableC42H72O14800.492206998 Publications
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