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

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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