4'-O-methylalpinumisoflavone
PubChem CID
15596285
Structure
Molecular Formula
Synonyms
- 4'-O-methylalpinumisoflavone
- 4-O-Methylalpinumisoflavone
- 4a(2)-O-Methylalpinumisoflavone
- DTXSID701308654
- LMPK12050227
Molecular Weight
350.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2007-02-12
- Modify:2025-01-11
Description
4'-O-methylalpinumisoflavone has been reported in Euchresta horsfieldii, Erythrina sigmoidea, and other organisms with data available.
Chemical Structure Depiction
CCDC Number
Associated Article
Associated Article
Crystal Structure Data
5-hydroxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C21H18O5/c1-21(2)9-8-14-16(26-21)10-17-18(19(14)22)20(23)15(11-25-17)12-4-6-13(24-3)7-5-12/h4-11,22H,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QJSPPBAASCPSJB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H18O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
4'-O-methylalpinumisoflavone
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
350.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
350.11542367 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
350.11542367 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
65 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
614
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
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 2021.10.14)
Polyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
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
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4′-O-Methylalpinumisoflavonehttps://commonchemistry.cas.org/detail?cas_rn=27762-87-4
- EPA DSSTox4'-O-Methylalpinumisoflavonehttps://comptox.epa.gov/dashboard/DTXSID701308654CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp4'-O-methylalpinumisoflavonehttps://ctdbase.org/detail.go?type=chem&acc=C507553
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- The Cambridge Structural Database
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database4'-O-methylalpinumisoflavonehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00009495
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/4'-O-methylalpinumisoflavonehttps://www.wikidata.org/wiki/Q104402223LOTUS Treehttps://lotus.naturalproducts.net/
- LIPID MAPS4'-O-methylalpinumisoflavonehttps://lipidmaps.org/databases/lmsd/LMPK12050227Lipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench4'-O-methylalpinumisoflavonehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=22364
- SpectraBase5'-HYDROXY-4'-METHOXY-6'',6''-DIMETHYL-PYRANYL-[6,7-B]-ISOFLAVONEhttps://spectrabase.com/spectrum/EBkwQFltaJMQJSPPBAASCPSJB-UHFFFAOYSA-Nhttps://spectrabase.com/spectrum/5sUxychG7Y5
- Wikidata4'-O-methylalpinumisoflavonehttps://www.wikidata.org/wiki/Q104402223
- 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.html4'-O-methylalpinumisoflavonehttps://www.ncbi.nlm.nih.gov/mesh/67507553
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS