3,9-Dihydroeucomin
PubChem CID
11415348
Structure
Molecular Formula
Synonyms
- 3,9-Dihydroeucomin
- 887375-68-0
- 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
- SCHEMBL6276129
- CHEMBL4459503
Molecular Weight
300.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-26
- Modify:2025-01-25
Description
3,9-Dihydroeucomin has been reported in Agave tequilana with data available.
Chemical Structure Depiction
5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C17H16O5/c1-21-13-4-2-10(3-5-13)6-11-9-22-15-8-12(18)7-14(19)16(15)17(11)20/h2-5,7-8,11,18-19H,6,9H2,1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
IERGURVELWCYAW-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC1=CC=C(C=C1)CC2COC3=CC(=CC(=C3C2=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H16O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
300.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
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
300.09977361 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
300.09977361 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
76 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
391
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
301.107
Instrument
Maxis II HD Q-TOF Bruker
Ionization Mode
positive
Top 5 Peaks
121.065063 100
122.068718 8.04
105.045090 3.16
91.053307 2.91
78.045494 1.61
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
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IERGURVELWCYAW-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/3,9-Dihydroeucominhttps://www.wikidata.org/wiki/Q105111948LOTUS Treehttps://lotus.naturalproducts.net/
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseNCGC00385930-01!5,7-dihydroxy-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:%27IERGURVELWCYAW-UHFFFAOYSA-N%27)
- SpectraBase5,7-DIHYDROXY-3-(4'-METHOXYBENZYL)-4-CHROMANONEhttps://spectrabase.com/spectrum/8l3RpCrfm4o5,7-DIHYDROXY-3-(4-METHOXYBENZYL)-CHROMAN-4-ONEhttps://spectrabase.com/spectrum/6chyBn111Ar
- Wikidata3,9-Dihydroeucominhttps://www.wikidata.org/wiki/Q105111948
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 387880000https://pubchem.ncbi.nlm.nih.gov/substance/387880000
CONTENTS