metabolite

Showing entry for Protopanaxatriol

Identification

PhytoHub ID
PHUB000956
Name
Protopanaxatriol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
462.715
Monoisotopic Mass
462.37091009
Chemical Formula
C29H50O4
IUPAC Name
(3aR,3bR,5S,7S,9aR,11R)-1-[(1S)-1-hydroxy-5-methylhex-4-en-1-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthrene-5,7,11-triol
InChI Key
MENWBNBVEGCKFK-HZAMOTIKSA-N
InChI Identifier
InChI=1S/C29H50O4/c1-17(2)9-8-10-19(30)18-11-14-28(6)24(18)20(31)15-22-27(5)13-12-23(33)26(3,4)25(27)21(32)16-29(22,28)7/h9,18-25,30-33H,8,10-16H2,1-7H3/t18?,19?,20-,21+,22?,23+,24?,25?,27-,28-,29-/m1/s1
SMILES
CC(C)=CCC[[email protected]](O)C1CC[[email protected]]2(C)C1[[email protected]](O)CC1[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)C3[[email protected]@H](O)C[[email protected]@]21C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.29e-02 g/l
LogS (ALOGPS)
-4.31
LogP (ALOGPS)
3.82
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
80.92
Refractivity
134.1902
Polarizability
56.26187447081868
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8309491637883415
pKa (strongest acidic)
14.246766657547276
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Ginsenoside ReTerpenoidsTriterpenoidsSaponinsShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ginsenoside Re Protopanaxatriolhuman ratfaeces, plasma, urineNot AvailableC29H50O4462.37091009 Publications
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