Structure Database (LMSD)

Common Name
Icaritin
Systematic Name
3,5,7-Trihydroxy-4'-methoxy-8- (3-hydroxy-3-methylbutyl) flavone
Synonyms
LM ID
LMPK12110561
Formula
C21H22O7
Exact Mass
Calculate m/z
386.136555
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/
Epimedium (#63350)
Magnoliopsida (#3398)
Two New Flavonoid Glycosides from the Leaves of Phellodendron amurense Ruprecht,
J Am Chem Soc, 1953

String Representations

InChiKey (Click to copy)
VAYWXTLNNGACLF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O7/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11/h4-7,10,22-23,25-26H,8-9H2,1-3H3
SMILES (Click to copy)
C1(O)=C(CCC(O)(C)C)C2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABNI0002
PubChem CID
12310757

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 342.49
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.48
Molar Refractivity 104.71

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Created at
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Updated at
29th Jun 2023