Structure Database (LMSD)
Common Name
3,9-Dihydroxy-1-methoxy-8-prenylcoumestan
Systematic Name
Synonyms
3D model of 3,9-Dihydroxy-1-methoxy-8-prenylcoumestan
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)
NPVAVSPMDJQPRK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-10(2)4-5-11-6-13-15(9-14(11)23)26-20-18(13)21(24)27-17-8-12(22)7-16(25-3)19(17)20/h4,6-9,22-23H,5H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C=C(C/C=C(/C)\C)C(O)=CC=4OC=3C=2C(OC)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
4
Rotatable Bonds
3
Van der Waals Molecular Volume
307.80
Topological Polar Surface Area
93.04
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
5.52
Molar Refractivity
102.89
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Created at
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Updated at
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