Identification

PhytoHub ID
PHUB000955
Name
Ginsenoside F1
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
638.883
Monoisotopic Mass
638.439383576
Chemical Formula
C36H62O9
IUPAC Name
(2S,3R,4R,5S,6R)-2-{[(2R)-2-[(1S,3aR,5R,9aR,11S)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
QLPKLNOLHUEWSE-RQVRODNYSA-N
InChI Identifier
InChI=1S/C36H62O9/c1-19(2)10-9-12-36(8,45-31-28(43)27(42)26(41)24(18-37)44-31)35(7)15-14-34(6)21-16-22(38)29-32(3,4)25(40)11-13-33(29,5)20(21)17-23(39)30(34)35/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24-,25?,26-,27-,28-,29?,30?,31+,33-,34-,35+,36-/m1/s1
SMILES
CC(C)=CCC[[email protected]@](C)(O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]@H](O)[[email protected]]1O)[[email protected]@]1(C)CC[[email protected]@]2(C)C1[[email protected]@H](O)CC1C2C[[email protected]@H](O)C2C(C)(C)C(O)CC[[email protected]]12C
Structure

Calculated Properties

Solubility (ALOGPS)
6.95e-02 g/l
LogS (ALOGPS)
-3.96
LogP (ALOGPS)
2.54
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
7
Polar Surface Area
160.07
Refractivity
171.16469999999995
Polarizability
72.31620143645341
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.841679048634017
pKa (strongest acidic)
12.207004964999417
Number of Rings
5
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", "6-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"]
External Descriptor Annotations
Not Available
Substituent Names
["12-hydroxysteroid", "3-hydroxysteroid", "6-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", "Triterpenoid"]

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ginsenoside Re Ginsenoside F1human ratfaeces, plasma, urineNot AvailableC36H62O9638.439383576 Publications
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