precursor

Showing entry for Amarogentin

Identification

PhytoHub ID
PHUB000026
Name
Amarogentin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
586.546
Monoisotopic Mass
586.168641026
Chemical Formula
C29H30O13
IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate
InChI Key
DBOVHQOUSDWAPQ-WTONXPSSSA-N
InChI Identifier
InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
SMILES
[H][C@@]1(O[C@@H]2OC=C3C(=O)OCC[C@@]3([H])[C@H]2C=C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=C(C=C(O)C=C1O)C1=CC(O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.94e-01 g/l
LogS (ALOGPS)
-3.17
LogP (ALOGPS)
1.89
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
8
Polar Surface Area
201.67
Refractivity
142.34889999999996
Polarizability
56.88878838067848
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981085408876641
pKa (strongest acidic)
8.439058411570242
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
GentianBeverages, Alcoholic 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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