SCS-C007040
(±)-farinomalein G
Pathway: Amino acids and Peptides
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Phomopsis sp. SYSUQYP-23
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
South China Sea
DOI:
10.1016/j.bioorg.2020.103712
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
227.3 Da
Threshold ≤ 500
ALogP
0.58
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H17NO4
Molecular Weight:
227.2600 Da
SMILES:
COC(=O)CCN1C(=O)CC(C(C)C)C1=O
InChIKey:
LVTPRXRLLLGIQH-UHFFFAOYSA-N
InChI:
InChI=1S/C11H17NO4/c1-7(2)8-6-9(13)12(11(8)15)5-4-10(14)16-3/h7-8H,4-6H2,1-3H3
Calculated Properties
ALogP:
0.581 lipophilicity
TPSA:
63.68 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7273 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007040
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.