precursor

Showing entry for Jaceidin 4'-O-glucuronide

Identification

PhytoHub ID
PHUB000670
Name
Jaceidin 4'-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
536.442
Monoisotopic Mass
536.116605453
Chemical Formula
C24H24O14
IUPAC Name
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
IXUDTZUOBGRRSD-NKUGBYDDSA-N
InChI Identifier
InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1
SMILES
COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.80e-01 g/l
LogS (ALOGPS)
-2.74
LogP (ALOGPS)
1.33
Hydrogen Acceptors
14
Hydrogen Donors
6
Rotatable Bond Count
7
Polar Surface Area
210.89999999999998
Refractivity
124.57069999999999
Polarizability
50.89610982107743
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279760639147
pKa (strongest acidic)
3.0577995885587788
Number of Rings
4
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
Flavonols

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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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