Dihydrobonducellin
PubChem CID
51136567
Structure
Molecular Formula
Synonyms
- Dihydrobonducellin
- 103680-87-1
- 7-hydroxy-3-(4-methoxybenzyl)chroman-4-one
- CHEBI:181229
- 7-hydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
Molecular Weight
284.31 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2011-05-03
- Modify:2025-01-25
Description
Dihydrobonducellin is a homoflavonoid.
Chemical Structure Depiction
7-hydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C17H16O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-7,9,12,18H,8,10H2,1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
UCRZVWKJRYPHMU-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC1=CC=C(C=C1)CC2COC3=C(C2=O)C=CC(=C3)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H16O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
dihydrobonducellin
- Dihydrobonducellin
- 103680-87-1
- 7-hydroxy-3-(4-methoxybenzyl)chroman-4-one
- CHEBI:181229
- 7-hydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
- HY-N12988
- AKOS040736423
- FS-8013
- CS-1099877
- 7-hydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1-benzopyran-4-one
- NCGC00384490-01!7-hydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
284.31 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
284.10485899 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
284.10485899 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
362
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
285.112
Instrument
Maxis II HD Q-TOF Bruker
Ionization Mode
positive
Top 5 Peaks
121.064873 100
122.068550 6.66
91.054550 4.92
105.045639 3.38
95.049530 1.85
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
- ChEBIDihydrobonducellinhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:181229
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseNCGC00384490-01!7-hydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-onehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27UCRZVWKJRYPHMU-UHFFFAOYSA-N%27)
- SpectraBaseDIHYDROBONDUCELLIN;7-HYDROXY-3-(4-METHOXYBENZYL)-CHROMAN-4-ONEhttps://spectrabase.com/spectrum/Ky9CpAJmmy6
- WikidataDihydrobonducellinhttps://www.wikidata.org/wiki/Q105270075
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmldihydrobonducellinhttps://www.ncbi.nlm.nih.gov/mesh/67494249
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS