SCS-C002610
5-hydroxy-7-methoxy-4'-O-(3-methylbut-2-enyl) isoflavone
Pathway: Shikimates and Phenylpropanoids
Superclass: Isoflavonoids
Class: Isoflavones
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Fusarium sp.
(marine fungus #2489)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Nectriaceae
Genus
Fusarium
Species
NA
Dongzhaigang
DOI:
10.1080/14786419.2010.529444
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
352.4 Da
Threshold ≤ 500
ALogP
4.52
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H20O5
Molecular Weight:
352.3860 Da
SMILES:
COc1cc(O)c2c(=O)c(-c3ccc(OCC=C(C)C)cc3)coc2c1
InChIKey:
BMVDJUYMDVBTDV-UHFFFAOYSA-N
InChI:
InChI=1S/C21H20O5/c1-13(2)8-9-25-15-6-4-14(5-7-15)17-12-26-19-11-16(24-3)10-18(22)20(19)21(17)23/h4-8,10-12,22H,9H2,1-3H3
Calculated Properties
ALogP:
4.519 lipophilicity
TPSA:
68.90 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1905 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002610
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Isoflavonoids
NPClassifier Class:
Isoflavones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.