precursor

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

Identification

PhytoHub ID
PHUB000894
Name
Luteolin 7-O-(2-apiosyl-glucoside)
Systematic Name
Not Available
Synonyms
  • Graveobioside A.
  • Luteolin-7-O-[D-Apiofuranosyl-(1→2)-β-D-glucopyranoside]
CAS Number
63808-23-1
Average Mass
580.495
Monoisotopic Mass
580.142820202
Chemical Formula
C26H28O15
IUPAC Name
7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one
InChI Key
SPWLSDULYCMRFB-VMEISIRMSA-N
InChI Identifier
InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.77e+00 g/l
LogS (ALOGPS)
-2.52
LogP (ALOGPS)
-0.17
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
7
Polar Surface Area
245.28999999999994
Refractivity
133.7094
Polarizability
56.44986234908613
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.142379140564365
pKa (strongest acidic)
7.296778229262129
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

NameGroup
Celery leavesHerbs and Spices PublicationsShow
Celery stalksVegetables, Other vegetables PublicationsShow

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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