4'-Geranyloxy-4,2'-dihydroxychalcone
PubChem CID
10318361
Structure
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.
Chemical Structure Depiction
(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)
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)
YGNHPWQWWZLUBY-UHGDPLQBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)
C25H28O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 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
- SCHEMBL18265489
- LMPK12120052
- 130289-23-5
Property Name
Property Value
Reference
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)
Polyketides [PK] -> Flavonoids [PK12] -> Chalcones and dihydrochalcones [PK1212]
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
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=YGNHPWQWWZLUBY-UHGDPLQBSA-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)
- KNApSAcK Species-Metabolite Database4'-Geranyloxy-4,2'-dihydroxychalconehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00007123
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/4'-Geranyloxy-4,2'-dihydroxychalconehttps://www.wikidata.org/wiki/Q105348173LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench4'-Geranyloxy-4,2'-dihydroxychalconehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=26529
- SpectraBase4'-O-GERANYLISOLIGUIRITIGENIN;4,2'-DIHYDROXY-4'-O-[(E)-3,7-DIMETHYL-2,6-OCTADIENYL]-CHALCONEhttps://spectrabase.com/spectrum/4jtPdovM17S4'-[ O-geranyl]-isoliquiritigeninhttps://spectrabase.com/spectrum/KwZuZ1h0ANS
- Wikidata4'-Geranyloxy-4,2'-dihydroxychalconehttps://www.wikidata.org/wiki/Q105348173
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 401633433https://pubchem.ncbi.nlm.nih.gov/substance/401633433
CONTENTS