Ginsenoside Rg1
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]-hexadecahydro-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
Structure for Ginsenoside Rg1
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
External Links
- ChEBI
- 67987
- PubChem
- 441923
- MetaboLights
- MTBLC67987
- PeakForestCompound
- 000156
Taxonomy as Metabolite
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Ginsenoside Re | Terpenoids | Triterpenoids | Saponins | Show 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 from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| TY000020 | MassBank | LC-ESI-ITTOF Spectrum - -, [(M+CH3COOH)-H]- | View Spectra |
| TY000031 | MassBank | LC-ESI-ITTOF Spectrum - -, [M+Na]+ | View Spectra |
| TY000193 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
Food Sources
No food source information available
Food Sources of its Precursor(s)
No food source information available of its precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ginsenoside Re | Ginsenoside Rg1 | human rat | plasma, urine (major) | Not Available | Not Available | Not Available | Not Available | C42H72O14 | 800.492206998 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available