Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside

Identification

PhytoHub ID
PHUB000700
Name
Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
964.832
Monoisotopic Mass
964.248467046
Chemical Formula
C43H48O25
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI Key
VSMDAOFJZBLZOB-YHYLQSRLNA-N
InChI Identifier
InChI=1/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/s2
SMILES
COC1=C(O)C=CC(\C=C\C(=O)O[[email protected]]2[[email protected]](OC[[email protected]]3O[[email protected]@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[[email protected]](O[[email protected]@H]4OC[[email protected]](O)(CO)[[email protected]]4O)[[email protected]@H](O)[[email protected]@H]3O)O[[email protected]](CO)[[email protected]@H](O)[[email protected]@H]2O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.49e+00 g/l
LogS (ALOGPS)
-2.81
LogP (ALOGPS)
1.00
Hydrogen Acceptors
24
Hydrogen Donors
13
Rotatable Bond Count
16
Polar Surface Area
389.43000000000006
Refractivity
222.83400000000006
Polarizability
93.05637003016946
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6937215920522584
pKa (strongest acidic)
6.895958524867266
Number of Rings
7
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

No spectra information available

Food Sources

NameGroup
SpinachVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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