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4'-Geranyloxy-4,2'-dihydroxychalcone

PubChem CID
10318361
Structure
4'-Geranyloxy-4,2'-dihydroxychalcone_small.png
4'-Geranyloxy-4,2'-dihydroxychalcone_3D_Structure.png
Molecular Formula
Synonyms
  • 4'-Geranyloxy-4,2'-dihydroxychalcone
  • (E)-1-(4-((2E)-3,7-dimethylocta-2,6-dienoxy)-2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
  • (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
  • 4'-geranyloxyisoliquiritigenin
  • CHEMBL567921
Molecular Weight
392.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-25
  • Modify:
    2025-01-18
Description
4'-Geranyloxy-4,2'-dihydroxychalcone has been reported in Millettia ferruginea with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4'-Geranyloxy-4,2'-dihydroxychalcone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C25H28O4/c1-18(2)5-4-6-19(3)15-16-29-22-12-13-23(25(28)17-22)24(27)14-9-20-7-10-21(26)11-8-20/h5,7-15,17,26,28H,4,6,16H2,1-3H3/b14-9+,19-15+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

YGNHPWQWWZLUBY-UHGDPLQBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=CCC/C(=C/COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H28O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Lipid Maps ID (LM_ID)

2.3.3 Metabolomics Workbench ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
392.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
392.19875937 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
392.19875937 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
66.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
592
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
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 2021.10.14)

3.2 Chemical Classes

3.2.1 Lipids

Polyketides [PK] -> Flavonoids [PK12] -> Chalcones and dihydrochalcones [PK1212]

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
SK-29-1390-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

6.4 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

10 Classification

10.1 LIPID MAPS Classification

10.2 ChEMBL Target Tree

10.3 LOTUS Tree

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEMBL
    LICENSE
    Access 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.html
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. KNApSAcK Species-Metabolite Database
  4. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    4'-Geranyloxy-4,2'-dihydroxychalcone
    https://www.wikidata.org/wiki/Q105348173
  5. Natural Product Activity and Species Source (NPASS)
  6. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  7. Metabolomics Workbench
  8. SpectraBase
    4'-O-GERANYLISOLIGUIRITIGENIN;4,2'-DIHYDROXY-4'-O-[(E)-3,7-DIMETHYL-2,6-OCTADIENYL]-CHALCONE
    https://spectrabase.com/spectrum/4jtPdovM17S
    4'-[ O-geranyl]-isoliquiritigenin
    https://spectrabase.com/spectrum/KwZuZ1h0ANS
  9. Wikidata
    4'-Geranyloxy-4,2'-dihydroxychalcone
    https://www.wikidata.org/wiki/Q105348173
  10. PubChem
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  12. PATENTSCOPE (WIPO)
CONTENTS