metabolite

Showing entry for Ginsenoside Rg1

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
Similar Structures

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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