Structure Database (LMSD)
Common Name
Angusticornin A
Systematic Name
3,4-(2,2-Dimethylpyrano)-3'-(2-hydroxy-3-methylbut-3-enyl)-2',4'-dihydroxychalcone
Synonyms
3D model of Angusticornin A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
IPBCKEVUQOQGHF-VMPITWQZSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-15(2)22(28)14-19-21(27)9-7-18(24(19)29)20(26)8-5-16-6-10-23-17(13-16)11-12-25(3,4)30-23/h5-13,22,27-29H,1,14H2,2-4H3/b8-5+
SMILES (Click to copy)
C1(O)C(CC(C(C)=C)O)=C(O)C=CC=1C(=O)/C=C/C1C=CC2OC(C)(C)C=CC=2C=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
2
Rotatable Bonds
6
Van der Waals Molecular Volume
399.73
Topological Polar Surface Area
89.06
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.23
Molar Refractivity
118.87
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Created at
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Updated at
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