Scaposin
PubChem CID
633124
Structure
Molecular Formula
Synonyms
- Scaposin
- 18398-74-8
- 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxychromen-4-one
- 5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one
- Flavone, 3',5,7-trihydroxy-4',5',6,8-tetramethoxy-
Molecular Weight
390.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-28
- Modify:2025-02-01
Description
Scaposin is a member of flavonoids and an ether.
Chemical Structure Depiction
5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxychromen-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NYKXAPFHNLNAIJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H18O9
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- Scaposin
- 18398-74-8
- 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxychromen-4-one
- 5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one
- Flavone, 3',5,7-trihydroxy-4',5',6,8-tetramethoxy-
- RAH01
- SCHEMBL26110312
- CHEBI:196371
- NYKXAPFHNLNAIJ-UHFFFAOYSA-N
- DTXSID601129558
- LMPK12111488
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-
- 5,7,5'-trihydroxy-6,8,3',4'-tetramethoxyflavone
- Q63398200
- 5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one #
- 4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl0-6,8-dimethoxy-Flavone, 3',5,7-trihydroxy-4',5',6,8-tetramethoxy
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
390.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
390.09508215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
390.09508215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
124 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
594
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] -> Flavones and Flavonols [PK1211]
Accession ID
Authors
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
Instrument
Bruker impact HD
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
10 eV
Column Name
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
Retention Time
722.4 sec
Precursor m/z
389.0875
Precursor Adduct
[M-H]-
Top 5 Peaks
389.0875 999
390.091 117
374.0638 30
391.0927 18
375.0681 5
License
CC BY-NC-SA
Accession ID
Authors
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
Instrument
Bruker impact HD
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
50 eV
Column Name
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
Retention Time
722.4 sec
Precursor m/z
389.1
Precursor Adduct
[M-H]-
Top 5 Peaks
229.0132 999
300.9982 743
245.0086 723
328.993 635
217.0134 579
License
CC BY-NC-SA
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=NYKXAPFHNLNAIJ-UHFFFAOYSA-N
- 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/4.0/5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-onehttps://commonchemistry.cas.org/detail?cas_rn=18398-74-8
- EPA DSSTox5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-onehttps://comptox.epa.gov/dashboard/DTXSID601129558CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEBI
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- MassBank Europe
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Metabolomics Workbench
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-https://spectrabase.com/spectrum/B3wVP81fEPo
- Springer Nature
- Wikidata
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 484923508https://pubchem.ncbi.nlm.nih.gov/substance/484923508
CONTENTS