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

Food Sources

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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