Identification

PhytoHub ID
PHUB000041
Name
Gentiopicrin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
356.327
Monoisotopic Mass
356.110732224
Chemical Formula
C16H20O9
IUPAC Name
gentiopicroside
InChI Key
DUAGQYUORDTXOR-STHVTMFSNA-N
InChI Identifier
InChI=1/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/s2
SMILES
[H][[email protected]@]1(O[[email protected]@H]2OC=C3C(=O)OCC=C3[[email protected]]2C=C)O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.59e+01 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
-1.01
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
134.91
Refractivity
82.14399999999999
Polarizability
34.08578995655845
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810847629851693
pKa (strongest acidic)
12.206043169361854
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
TY000060MassBankLC-ESI-ITTOF Spectrum - -, [M+Na]+View Spectra
TY000061MassBankLC-ESI-ITTOF Spectrum - -, [(M+CH3COOH)-H]-View Spectra

Food Sources

NameGroup
GentianBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

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