precursor

Showing entry for Panaxydiol

Identification

PhytoHub ID
PHUB001867
Name
Panaxydiol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
708257-91-4
Average Mass
260.377
Monoisotopic Mass
260.177630013
Chemical Formula
C17H24O2
IUPAC Name
(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
InChI Key
DSVMWGREWREVQQ-ODQHEUEKSA-N
InChI Identifier
InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1
SMILES
CCCCCCC[C@H](O)\C=C\C#CC#C[C@H](O)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.41e-03 g/l
LogS (ALOGPS)
-4.49
LogP (ALOGPS)
4.38
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
11
Polar Surface Area
40.46
Refractivity
82.77969999999999
Polarizability
33.150618482114226
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.8325148974752568
pKa (strongest acidic)
13.185129431662986
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CeleriacVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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