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

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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