precursor

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

Identification

PhytoHub ID
PHUB000863
Name
Apigenin 7-O-(6''-malonyl-apiosyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
650.542
Monoisotopic Mass
650.148299506
Chemical Formula
C29H30O17
IUPAC Name
3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid
InChI Key
CWXBFJLEJGCTRB-PMUUMJNOSA-N
InChI Identifier
InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/m1/s1
SMILES
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.60e-01 g/l
LogS (ALOGPS)
-2.88
LogP (ALOGPS)
0.60
Hydrogen Acceptors
16
Hydrogen Donors
8
Rotatable Bond Count
11
Polar Surface Area
268.42999999999995
Refractivity
147.00470000000004
Polarizability
61.427283723146004
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.648685994337584
pKa (strongest acidic)
3.4823420421634887
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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