precursor

Showing entry for Isorhamnetin 3-O-glucoside 7-O-rhamnoside

Identification

PhytoHub ID
PHUB000665
Name
Isorhamnetin 3-O-glucoside 7-O-rhamnoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
624.548
Monoisotopic Mass
624.16903495
Chemical Formula
C28H32O16
IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
NEJKEXUJCSYMCC-PXBUXKMDSA-N
InChI Identifier
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1
SMILES
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.53e+00 g/l
LogS (ALOGPS)
-2.39
LogP (ALOGPS)
-0.10
Hydrogen Acceptors
16
Hydrogen Donors
9
Rotatable Bond Count
7
Polar Surface Area
254.51999999999995
Refractivity
144.35850000000002
Polarizability
60.52813858602676
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6122003587144005
pKa (strongest acidic)
7.093579598370601
Number of Rings
5
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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