Structure Database (LMSD)

Common Name
Isoginkgetin
Systematic Name
8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12040012
Status
Active
Exact Mass
Calculate m/z
566.1213
Formula
C32H22O10
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Biflavonoids and polyflavonoids [PK1204]

String Representations

InChiKey (Click to copy)
HUOOMAOYXQFIDQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC)=C(C4=C(O)C=C(O)C5C(=O)C=C(C6=CC=C(OC)C=C6)OC4=5)C=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ginkgo biloba (#3311)
Ginkgoopsida (#29811)
Flavonoids of Ginkgo biloba,
Ginkgo Biloba A Global Treasure, 1997
Pubmed ID: 18826947

Other Databases

CHEBI ID
79087
PubChem CID
5318569

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 6
Aromatic Rings 6
Rotatable Bonds 5
Van der Waals Molecular Volume 468.26
Topological Polar Surface Area 159.80
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 7.54
Molar Refractivity 154.81

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Created at
8th Jun 2021
Updated at
8th Jun 2021