3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-((3-methyl-2-butenyl)oxy)-4H-1-benzopyran-4-one
PubChem CID
15491285
Structure
Molecular Formula
Synonyms
- 3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one
- 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one
- 3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-((3-methyl-2-butenyl)oxy)-4H-1-benzopyran-4-one
- CHEBI:179274
- LMPK12113229
Molecular Weight
414.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-09
- Modify:2025-01-25
Description
3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one is a hydroxyflavan.
3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one has been reported in Melicope micrococca with data available.
Chemical Structure Depiction
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C22H22O8/c1-11(2)7-8-29-16-10-14(24)17-18(25)19(26)20(30-22(17)21(16)28-4)12-5-6-13(23)15(9-12)27-3/h5-7,9-10,23-24,26H,8H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
PCGBPGFXCMADGM-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(=CCOC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)OC)O)OC)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C22H22O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one
- 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one
- 3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-((3-methyl-2-butenyl)oxy)-4H-1-benzopyran-4-one
- CHEBI:179274
- LMPK12113229
- 3,5,4'-trihydroxy-8,3'-dimethoxy-7-(3-methylbut-2-enoxy) flavone
- 232932-39-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
414.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
414.13146766 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
414.13146766 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
115 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
683
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
0
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)
Polyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PCGBPGFXCMADGM-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-onehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:179274
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-onehttps://www.wikidata.org/wiki/Q105205712LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-onehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00013529
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-onehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=26312
- SpectraBase3,5,4'-TRIHYDROXY-8,3'-DIMETHOXY-7-(3-METHYLBUT-2-ENOXY)-FLAVONEhttps://spectrabase.com/spectrum/3XiM8B071fa
- Springer Nature
- Wikidata3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-onehttps://www.wikidata.org/wiki/Q105205712
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 398776375https://pubchem.ncbi.nlm.nih.gov/substance/398776375
CONTENTS