precursor

Showing entry for Juglone

Identification

PhytoHub ID
PHUB001680
Name
Juglone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
174.155
Monoisotopic Mass
174.031694053
Chemical Formula
C10H6O3
IUPAC Name
5-hydroxy-1,4-dihydronaphthalene-1,4-dione
InChI Key
KQPYUDDGWXQXHS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
SMILES
OC1=CC=CC2=C1C(=O)C=CC2=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.09e+00 g/l
LogS (ALOGPS)
-1.92
LogP (ALOGPS)
1.93
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
54.37
Refractivity
48.16409999999999
Polarizability
16.313054725621967
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.638911941293625
pKa (strongest acidic)
8.292097086921276
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Naphthalenes
Super-class
Benzenoids
Sub-class
Naphthoquinones
Direct Parent Name
Naphthoquinones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aryl ketones", "Hydrocarbon derivatives", "Organic oxides", "Quinones", "Vinylogous acids"]
External Descriptor Annotations
["a quinone", "alpha-Naphthoquinones", "naphthoquinone"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homopolycyclic compound", "Aryl ketone", "Hydrocarbon derivative", "Ketone", "Naphthoquinone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Quinone", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0006-0900000000-2fa9387180114c863fc42017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-014i-0900000000-fefe993c0e30ef03165c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0900000000-38ba61c5d0f8f05daf1e2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-11e27d12e57f1d4787612016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-1900000000-3ba233f55939e221f9b02016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-9600000000-534e2b9919a0c9665a822016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-78b1f074f70ea780a1ef2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-78b1f074f70ea780a1ef2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-5900000000-22cd050139caaab812332016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-8346d407ae6b94e1d8f02021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-9104b1a3fa723ef497492021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-7900000000-ccfb091c3dc53d1d3d952021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-b62248e35e3d964671bf2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-3647d6281d267b3db1322021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kmj-5900000000-6c53bc2741b205b21c182021-09-25View 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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