precursor

Showing entry for Dihydroquercetin

Identification

PhytoHub ID
PHUB001762
Name
Dihydroquercetin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
304.254
Monoisotopic Mass
304.058302726
Chemical Formula
C15H12O7
IUPAC Name
(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
CXQWRCVTCMQVQX-YSSOQSIOSA-N
InChI Identifier
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14?,15-/m1/s1
SMILES
OC1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.16e+00 g/l
LogS (ALOGPS)
-2.42
LogP (ALOGPS)
1.07
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
127.45000000000002
Refractivity
74.60890000000002
Polarizability
28.935316928985802
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.040608005010741
pKa (strongest acidic)
7.742827034290162
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Miscellaneous flavonoids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavans
Direct Parent Name
Flavanonols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Catechols", "Chromones", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Catechol", "Chromane", "Chromone", "Ether", "Flavanonol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Secondary alcohol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(109.0284058,1.866945215);(111.0440559,1.781902725);(137.0233204,2.156745799);(153.0182351,5.24649298);(287.0550145,13.34757578);(305.0655792,61.13125631)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(79.01784114,1.348531089);(109.0284058,2.38576013);(111.0440559,2.858634924);(121.0284058,6.779310575);(123.0440559,5.469437764);(137.0233204,6.392108375);(139.0389705,5.002377394);(153.0182351,10.29229261);(153.0546206,1.361314137);(165.0182351,1.129080524);(167.0338851,1.449507507);(183.0287997,1.997011288);(195.0287997,1.74367384);(259.0600999,1.085248409);(261.0393644,0.9293417892);(269.0444498,1.029443927);(273.0393644,1.237788789);(275.0550145,4.291464092);(277.0706646,5.099717689);(287.0550145,6.319796883);(305.0655792,11.80320326)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,0.912676202);(49.00727645,1.715822165);(51.02292652,1.163682565);(53.00219107,0.8723522279);(53.03857658,0.8348447616);(65.03857658,2.941840731);(67.01784114,1.250503801);(69.0334912,2.116530235);(79.01784114,4.702962193);(81.0334912,2.804346978);(83.01275576,1.185422142);(85.02840582,1.556482419);(91.01784114,0.891286068);(93.0334912,1.272915299);(95.01275576,1.003033981);(95.04914126,2.374245105);(107.0491413,3.195534955);(109.0284058,4.618183797);(111.0076704,0.8549113759);(111.0440559,2.411926952);(121.0284058,8.696474524);(123.0440559,4.380779302);(127.0389705,1.921131694);(135.0076704,1.304422902);(137.0233204,6.663171938);(139.0389705,1.774671734);(151.0389705,0.940927407);(153.0182351,5.268723811);(165.0182351,1.52558668);(235.0600999,0.8394507165);(277.0706646,1.164975675)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(109.029503,3.674524544);(137.0244176,2.473466528);(151.0036822,6.661016412);(275.0561117,2.40714324);(285.0404616,3.311546967);(303.0510263,63.93642804)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(109.029503,7.482457017);(121.029503,1.701894809);(125.0244176,4.343784014);(135.0087675,1.636947529);(137.0244176,7.246827193);(151.0036822,13.0009002);(151.0400677,4.708378087);(177.0193322,1.877939574);(193.0142468,2.006229168);(245.045547,2.456654055);(247.061197,1.721230739);(261.0404616,2.383961471);(275.0561117,5.75042245);(285.0404616,4.526483715);(303.0510263,20.72195837)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00328823,2.754026049);(43.0189383,1.285398136);(65.00328823,2.360550369);(67.0189383,3.340698155);(83.01385292,4.448994991);(93.03458836,1.268218933);(107.0138529,3.177506902);(109.029503,16.65225176);(111.045153,2.319935683);(121.029503,3.014856688);(123.045153,2.292924025);(125.0244176,10.89716889);(135.0087675,3.193287563);(137.0244176,2.218092244);(149.0244176,1.185172981);(151.0036822,3.542263939);(151.0400677,2.357335627);(165.0193322,1.208579933);(233.045547,1.419114412);(247.061197,1.209782991);(259.0248115,1.654057238);(261.0404616,1.583203864);(273.0404616,1.747826899);(275.0561117,2.67600792);(285.0404616,2.277601957)

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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