Structure Database (LMSD)

Common Name
Heterophynone
Systematic Name
2',3-dihydroxy-7,4'-dimethoxy-5,6'-dipentyl flavone
Synonyms
  • 2',3-dihydroxy-7,4'-dimethoxy-5,6'-dipentyl flavonol
LM ID
LMPK12113397
Formula
C27H34O6
Exact Mass
Calculate m/z
454.23554
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
Cola (#82456)
Magnoliopsida (#3398)
Heterophynone and methyl ester of Colic acid, two new compounds with antimicrobial activity from Cola heterophylla (Sterculiaceae).,
Nat Prod Res, 2020
Pubmed ID: 32530301

String Representations

InChiKey (Click to copy)
BHQQDOAHSFFCFD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H34O6/c1-5-7-9-11-17-13-19(31-3)15-21(28)23(17)27-26(30)25(29)24-18(12-10-8-6-2)14-20(32-4)16-22(24)33-27/h13-16,28,30H,5-12H2,1-4H3
SMILES (Click to copy)
C1=C(OC)C=C(CCCCC)C2C(=O)C(O)=C(C3=C(CCCCC)C=C(OC)C=C3O)OC1=2

Other Databases

PubChem CID
171120339

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 437.50
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 7.25
Molar Refractivity 130.92

Admin

Created at
15th Jun 2020
Updated at
15th Jun 2020