precursor

Showing entry for Scirpusin A

Identification

PhytoHub ID
PHUB001576
Name
Scirpusin A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
470.477
Monoisotopic Mass
470.136553048
Chemical Formula
C28H22O7
IUPAC Name
4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
InChI Key
VJVQHVVOEFJLIO-DAFODLJHSA-N
InChI Identifier
InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+
SMILES
[H]\C(=C(\[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC(O)=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.01e-03 g/l
LogS (ALOGPS)
-5.07
LogP (ALOGPS)
4.15
Hydrogen Acceptors
7
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
130.61
Refractivity
132.0204
Polarizability
48.762574442952555
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.9059678274127805
pKa (strongest acidic)
8.470321504813322
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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