Structure Database (LMSD)

Common Name
Andrographin
Systematic Name
5-Hydroxy-2',7,8-trimethoxyflavone
Synonyms
  • Skullcapflavone I 2'-methyl ether
LM ID
LMPK12111316
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
AJMNTEFGXPRZHG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-12(20)9-15(22-2)17(23-3)18(16)24-14/h4-9,20H,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3OC)OC=1C(OC)=C(OC)C=C2O

Other Databases

METABOLOMICS ID
FL3FF8NS0015
PubChem CID
5318506

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

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