Structure Database (LMSD)

Common Name
6-methyl-(2R,3S)-alpinone
Systematic Name
(2R,3S)-3,5-dihydroxy-7-methoxy-6-dimethylflavanone
Synonyms
LM ID
LMPK12140709
Status
Active
Exact Mass
Calculate m/z
300.099775
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
SOOXHYFGJNEFTD-IAGOWNOFSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-9-11(21-2)8-12-13(14(9)18)15(19)16(20)17(22-12)10-6-4-3-5-7-10/h3-8,16-18,20H,1-2H3/t16-,17-/m1/s1
SMILES (Click to copy)
C1(OC)C=C2O[C@H](C3C=CC=CC=3)[C@H](O)C(=O)C2=C(O)C=1C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mirabilis himalaica (#482968)
Magnoliopsida (#3398)
Himalaflavone A-E, five new flavonoids from Oxybaphus himalaicus.,
Nat Prod Res, 2020
Pubmed ID: 32476473

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 269.25
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.67
Molar Refractivity 80.06

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Created at
2nd Jun 2020
Updated at
2nd Jun 2020