Anhydropisatin
PubChem CID
11822566
Structure
Molecular Formula
Synonyms
- Anhydropisatin
- Flemichapparin B
- 6a,11a-Dehydropterocarpin
- 3187-53-9
- 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene
Molecular Weight
296.27 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-28
- Modify:2025-01-04
Description
Anhydropisatin has been reported in Tephrosia candida, Derris laxiflora, and other organisms with data available.
Chemical Structure Depiction
16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6H,7-8H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
XWTCRKNSJARUIU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
COC1=CC2=C(C=C1)C3=C(CO2)C4=CC5=C(C=C4O3)OCO5
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H12O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- Anhydropisatin
- Flemichapparin B
- 6a,11a-Dehydropterocarpin
- 3187-53-9
- 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene
- 16-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-1(12),2,4(8),9,13(18),14,16-heptaene
- DTXSID201316573
- LMPK12070151
- XA161654
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
296.27 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
296.06847348 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
296.06847348 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
50.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
429
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2010.01.29)
Polyketides [PK] -> Flavonoids [PK12] -> Pterocarpans [PK1207]
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
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XWTCRKNSJARUIU-UHFFFAOYSA-N
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/Flemichapparin Bhttps://commonchemistry.cas.org/detail?cas_rn=3187-53-9
- EPA DSSToxFlemichapparin Bhttps://comptox.epa.gov/dashboard/DTXSID201316573CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FooDBLICENSEFooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.https://foodb.ca/aboutAnhydropisatinhttps://foodb.ca/compounds/FDB001651
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingAnhydropisatinhttp://www.hmdb.ca/metabolites/HMDB0301941
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Anhydropisatinhttps://www.wikidata.org/wiki/Q104201410LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- LIPID MAPSAnhydropisatinhttps://lipidmaps.org/databases/lmsd/LMPK12070151Lipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench
- SpectraBaseAnhydropisatinhttps://spectrabase.com/spectrum/Iq6R0JhwBxO
- Springer Nature
- Wikidataanhydropisatinhttps://www.wikidata.org/wiki/Q104201410
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 471773830https://pubchem.ncbi.nlm.nih.gov/substance/471773830
CONTENTS