Structure Database (LMSD)
Common Name
Millinol B
Systematic Name
(3R)-7,4'-Dihydroxy-2'-methoxy-6-(1,1-dimethylallyl)isoflavan
Synonyms
3D model of Millinol B
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)
DKDWZBOVVLDHPS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-7,9-11,14,22-23H,1,8,12H2,2-4H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3C(OC)=CC(O)=CC=3)CC=2C=C1C(C)(C)C=C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
2
Rotatable Bonds
4
Van der Waals Molecular Volume
329.66
Topological Polar Surface Area
60.99
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.57
Molar Refractivity
98.42
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Updated at
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