precursor

Showing entry for Pinocembrin

Identification

PhytoHub ID
PHUB000396
Name
Pinocembrin
Systematic Name
Not Available
Synonyms
  • 5,7-Dihydroxyflavanone
  • Dihydrochrysin
CAS Number
Not Available
Average Mass
256.257
Monoisotopic Mass
256.073558866
Chemical Formula
C15H12O4
IUPAC Name
5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
URFCJEUYXNAHFI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2
SMILES
OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.88e-01 g/l
LogS (ALOGPS)
-3.14
LogP (ALOGPS)
2.85
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
66.76
Refractivity
69.30890000000002
Polarizability
26.27246654747751
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.950227971056941
pKa (strongest acidic)
7.866812033519348
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
Flavanones

Classyfire Taxonomy

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

Spectra from Online Resources

Record IDSourceDescriptionView
BML00105MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00117MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00129MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML00135MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00137MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00145MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00152MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML00869MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00878MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00887MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML00892MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00897MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00902MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML81965MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81966MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81970MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81971MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
JP000718MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a4i-0980000000-1e2fb974e66fdf1905de2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0a4i-0090000000-e7a2d42e43fa0b871d582017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0a4i-0490000000-db48745a3d543c14c6fc2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0pi0-0900000000-31c7469fd05b2dfa0d262017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-03di-0590000000-a0bd5e67864cbcce0ef12017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-0490000000-e3e0fd288f81b7d8a9f62017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-bb65e58e45d6926a4d0e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-405d5e70eb1870fb79b72017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-004i-0890000000-53a90fbc9a29bf0adf0a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0udi-0900000000-20e5dc727e70bdfb32ad2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0udi-0920000000-51d135533a4a8f649cba2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-b164f424f75fa66b547a2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pbi-0970000000-077fc628bf2155480d1e2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-3900000000-cfbae6b49777624728902015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-cc887329ec72033da0592015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1390000000-73b4983f6ed53a9105782015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-5910000000-d0b4a2815a601b641cdb2015-04-25View Spectrum

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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