precursor

Showing entry for Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside)

Identification

PhytoHub ID
PHUB000873
Name
Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
680.568
Monoisotopic Mass
680.15886419
Chemical Formula
C30H32O18
IUPAC Name
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid
InChI Key
IGMXPYZQDLGVQE-NJCUNIDNSA-N
InChI Identifier
InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/m1/s1
SMILES
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.27e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
0.67
Hydrogen Acceptors
17
Hydrogen Donors
8
Rotatable Bond Count
12
Polar Surface Area
277.65999999999997
Refractivity
153.68730000000005
Polarizability
65.57837142607352
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.142379140564365
pKa (strongest acidic)
3.37299841818036
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
Flavones

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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