precursor

Showing entry for Nasunin (-trans)

Identification

PhytoHub ID
PHUB001909
Name
Nasunin (-trans)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
905.787
Monoisotopic Mass
905.234614129
Chemical Formula
C41H45O23
IUPAC Name
3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
KDJOUYPDRNJKNA-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1
SMILES
CC1OC(OCC2OC(OC3=CC4=C(OC5OC(O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.15e-01 g/l
LogS (ALOGPS)
-3.26
LogP (ALOGPS)
1.49
Hydrogen Acceptors
22
Hydrogen Donors
14
Rotatable Bond Count
12
Polar Surface Area
378.0400000000001
Refractivity
217.8684
Polarizability
85.89684431366962
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.954307129836016
pKa (strongest acidic)
6.611860091575505
Number of Rings
7
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
EggplantVegetables, Fruit vegetables 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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