Structure Database (LMSD)

Common Name
Himalaflavone A
Systematic Name
(2S,3S)-3,6,2'-trihydroxy-8-methoxy-7-methylflavanone
Synonyms
LM ID
LMPK12140700
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

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

String Representations

InChiKey (Click to copy)
CYHMBDJUHZCIQR-ZBFHGGJFSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-8-12(19)7-10-13(20)14(21)16(23-17(10)15(8)22-2)9-5-3-4-6-11(9)18/h3-7,14,16,18-19,21H,1-2H3/t14-,16+/m1/s1
SMILES (Click to copy)
C1(C)C(OC)=C2O[C@@H](C3C(O)=CC=CC=3)[C@H](O)C(=O)C2=CC=1O

Other Databases

PubChem CID
171120344

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 278.04
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.38
Molar Refractivity 81.72

Admin

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