Structure Database (LMSD)

O HO OH OH O O
Common Name
Artocarpin
Systematic Name
2',4',5-Trihydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)flavone
Synonyms
  • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
LM ID
LMPK12110898
Formula
C26H28O6
Exact Mass
Calculate m/z
436.18859
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
AAXZLRPBJQFZQA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-8,11-13,27-29H,9-10H2,1-5H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(O)=CC(O)=CC=3)=C(C/C=C(\C)/C)C(=O)C=2C(O)=C1C/C=C(\C)/C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FALNI0009
PubChem CID
44258292

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 414.92
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.50
Molar Refractivity 125.84

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Updated at
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