precursor

Showing entry for Quadrangularin A

Identification

PhytoHub ID
PHUB001568
Name
Quadrangularin A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
454.478
Monoisotopic Mass
454.141638428
Chemical Formula
C28H22O6
IUPAC Name
(1E)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol
InChI Key
BIQMSWPBPAKGSE-AQHIEDMUSA-N
InChI Identifier
InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-
SMILES
[H]\C(=C1\C(C(C2=C1C=C(O)C=C2O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.36e-03 g/l
LogS (ALOGPS)
-5.13
LogP (ALOGPS)
4.08
Hydrogen Acceptors
6
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
121.38000000000001
Refractivity
130.2064
Polarizability
47.514395850367215
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.465631143541424
pKa (strongest acidic)
8.306599216474755
Number of Rings
5
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

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