precursor

Showing entry for Amuerensin G

Identification

PhytoHub ID
PHUB001575
Name
Amuerensin G
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
680.709
Monoisotopic Mass
680.20463261
Chemical Formula
C42H32O9
IUPAC Name
(1S,2R,3R,9S,10S,17S)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol
InChI Key
MBGBQHRAJPLAPN-DMGQSWNOSA-N
InChI Identifier
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m0/s1
SMILES
[H][C@@]12[C@H]([C@@H](C3=C(O)C=C4O[C@H](C5=CC=C(O)C=C5)[C@]([H])(C4=C13)C1=C([C@@H]2C2=CC=C(O)C=C2)C(O)=CC(O)=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.76e-03 g/l
LogS (ALOGPS)
-5.59
LogP (ALOGPS)
5.17
Hydrogen Acceptors
9
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
171.07
Refractivity
190.52599999999995
Polarizability
71.83883064764667
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.453814627640375
pKa (strongest acidic)
8.784372239915914
Number of Rings
9
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Grape wineBeverages, 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

Back