Structure Database (LMSD)
Common Name
Calocarpin
Systematic Name
3,9-Dihydroxy-2-prenylpterocarpan
Synonyms
3D model of Calocarpin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
CYXCYFYWIZXENQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=CC2C3OC4=CC(O)=CC=C4C3COC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
2
Rotatable Bonds
2
Van der Waals Molecular Volume
300.00
Topological Polar Surface Area
63.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.50
Molar Refractivity
91.44
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Updated at
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