Identification

PhytoHub ID
PHUB000956
Name
Protopanaxatriol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
1453-93-6
Average Mass
476.742
Monoisotopic Mass
476.386560154
Chemical Formula
C30H52O4
IUPAC Name
(3aR,3bR,5S,7S,9aR,11R)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7,11-triol
InChI Key
SHCBCKBYTHZQGZ-SUQVNWBZSA-N
InChI Identifier
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22?,23+,24?,25?,27-,28-,29-,30-/m1/s1
SMILES
CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@@]21C
Structure

Calculated Properties

Solubility (ALOGPS)
1.57e-02 g/l
LogS (ALOGPS)
-4.48
LogP (ALOGPS)
4.21
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
80.92
Refractivity
138.8284
Polarizability
57.43343976177238
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.838900955638488
pKa (strongest acidic)
14.207891487177147
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Taxonomy as Metabolite

Metabolite Family
Terpenoid metabolites
Metabolite Class
Triterpenoid metabolites
Metabolite Sub-class
Saponins (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Ginsenoside ReTerpenoidsTriterpenoidsSaponinsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
GinsengHerbs and Spices PublicationsShow

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Ginsenoside Re Protopanaxatriolhuman ratfeces, plasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC30H52O4476.386560154 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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