precursor

Showing entry for Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside

Identification

PhytoHub ID
PHUB000893
Name
Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
666.541
Monoisotopic Mass
666.143214126
Chemical Formula
C29H30O18
IUPAC Name
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
InChI Key
YSXNEFJASLJGTK-YRCFQSNFSA-N
InChI Identifier
InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1
SMILES
OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.04e+00 g/l
LogS (ALOGPS)
-2.81
LogP (ALOGPS)
0.51
Hydrogen Acceptors
17
Hydrogen Donors
9
Rotatable Bond Count
11
Polar Surface Area
288.6599999999999
Refractivity
149.20500000000007
Polarizability
63.322079875897295
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6493998792677895
pKa (strongest acidic)
3.3729970372132363
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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