Ginsenoside Re
precursor
Showing entry for Ginsenoside Re
Identification
- PhytoHub ID
- PHUB000167
- Name
- Ginsenoside Re
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 947.166
- Monoisotopic Mass
- 946.5501158
- Chemical Formula
- C48H82O18
- IUPAC Name
- (2S,3R,4R,5R,6S)-2-{[(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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
- InChI Key
- PWAOOJDMFUQOKB-WCZZMFLVSA-N
- InChI Identifier
InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
- SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Ginsenoside Re
Calculated Properties
- Solubility (ALOGPS)
- 8.12e-01 g/l
- LogS (ALOGPS)
- -3.07
- LogP (ALOGPS)
- 0.60
- Hydrogen Acceptors
- 18
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 12
- Polar Surface Area
- 298.14
- Refractivity
- 234.5246000000001
- Polarizability
- 101.24382438059237
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.612182629439554
- pKa (strongest acidic)
- 11.8523276816068
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 77148
- PubChem
- 441921
- MetaboLights
- MTBLC77148
- PeakForestCompound
- 000154
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
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", "Disaccharides", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Triterpenoids"]
- External Descriptor Annotations
- ["12beta-hydroxy steroid", "3beta-hydroxy steroid", "Dammarenes", "beta-D-glucoside", "disaccharide derivative", "ginsenoside", "tetracyclic triterpenoid"]
- Substituent Names
- ["12-hydroxysteroid", "14-alpha-methylsteroid", "3-beta-hydroxysteroid", "3-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl glycoside", "Cyclic alcohol", "Disaccharide", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxysteroid", "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 |
|---|---|---|---|
| PM003102 | ReSpect | N/A Spectrum - 30V, [M-H]- | View Spectra |
| PM003304 | ReSpect | N/A Spectrum - n.d., [M-H]- | View Spectra |
| PM003605 | ReSpect | N/A Spectrum - n.d., [M+H]+ | View Spectra |
| PM004702 | ReSpect | N/A Spectrum - n.d., [M-H]- | View Spectra |
| PM007918 | ReSpect | N/A Spectrum - 6->10V, [M+H]+ | View Spectra |
| PM011407 | ReSpect | N/A Spectrum - 50%, [M-H]- | View Spectra |
| TY000003 | MassBank | LC-ESI-ITTOF Spectrum - -, [M-H]- | View Spectra |
| TY000010 | MassBank | LC-ESI-ITTOF Spectrum - -, [M-H]- | View Spectra |
| TY000013 | MassBank | LC-ESI-ITTOF Spectrum - -, [M-H]- | View Spectra |
| TY000017 | MassBank | LC-ESI-ITTOF Spectrum - -, [M+Na]+ | View Spectra |
| TY000109 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
| TY000110 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | 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 | |||
| Ginsenoside Re | Ginsenoside Rh1 | human rat | plasma, urine (minor) | Not Available | Not Available | Not Available | Not Available | C36H62O9 | 638.439383576 | Publications | |||
| Ginsenoside Re | Ginsenoside Rg2 | rat | urine (minor) | Not Available | Not Available | Not Available | Not Available | C42H72O13 | 784.497292378 | Publications | |||
| Ginsenoside Re | Ginsenoside F1 | human rat | feces, plasma, urine | Not Available | Not Available | Not Available | Not Available | C36H62O9 | 638.439383576 | Publications | |||
| Ginsenoside Re | Protopanaxatriol | human rat | feces, plasma, urine | Not Available | Not Available | Not Available | Not Available | C30H52O4 | 476.386560154 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|