SCS-C005477
7-(γ,γ)-dimethylallyloxymacrosporin
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
Phoma sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Didymellaceae
Genus
Phoma
Species
NA
Leizhou Peninsula
DOI:
10.1080/14786419.2017.1300799
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
352.4 Da
Threshold ≤ 500
ALogP
3.83
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(c1)C(=O)c1cc(C)c(OCC=C(C)C)cc1C2=O
InChIKey:
CIDXOQQWDKFWSE-UHFFFAOYSA-N
InChI:
InChI=1S/C21H20O5/c1-11(2)5-6-26-18-10-15-14(7-12(18)3)20(23)16-8-13(25-4)9-17(22)19(16)21(15)24/h5,7-10,22H,6H2,1-4H3
Calculated Properties
ALogP:
3.830 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2381 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005477
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.