Structure Database (LMSD)

Common Name
3'-Hydroxyalpinumisoflavone 4'-methyl ether
Systematic Name
4‘,5-dihydroxy-2‘‘-methyl-2‘‘-hydroxymethylpyrano(5‘‘,6‘‘:6,7)isoflavone
Synonyms
  • Erysubin B
LM ID
LMPK12050511
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Genista ephedroides (#123905)
Magnoliopsida (#3398)
Flavonoids from genista ephedroides,
J Nat Prod, 1998
Pubmed ID: 9834164

String Representations

InChiKey (Click to copy)
OVLQTBOVUNAVGU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-20(10-21)7-6-13-15(26-20)8-16-17(18(13)23)19(24)14(9-25-16)11-2-4-12(22)5-3-11/h2-9,21-23H,10H2,1H3
SMILES (Click to copy)
C12OC(C)(CO)C=CC1=C(O)C1C(=O)C(C3C=CC(O)=CC=3)=COC=1C=2

Other Databases

PubChem CID
10760434

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 301.40
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.50
Molar Refractivity 97.51

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Created at
21st Mar 2024
Updated at
21st Mar 2024