SCS-C006133
peniotrinin F
Pathway: Amino acids and Peptides | Polyketides
Superclass: Linear polyketides
Class: 3-acyl tetramic acids
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
Peniophora sp.
(NA)
Kingdom
Fungi
Phylum
Basidiomycota
Class
Agaricomycetes
Order
Russulales
Family
Peniophoraceae
Genus
Peniophora
Species
Peniophora sp.
South China Sea
DOI:
10.3390/md22050218
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
267.3 Da
Threshold ≤ 500
ALogP
1.97
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H21NO4
Molecular Weight:
267.3250 Da
SMILES:
CCCCCCC(C)/C(O)=C1\C(=O)C(=O)N(C)C1=O
InChIKey:
UNFLAEMQPWKWEG-KHPPLWFESA-N
InChI:
InChI=1S/C14H21NO4/c1-4-5-6-7-8-9(2)11(16)10-12(17)14(19)15(3)13(10)18/h9,16H,4-8H2,1-3H3/b11-10-
Calculated Properties
ALogP:
1.973 lipophilicity
TPSA:
74.68 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006133
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
3-acyl tetramic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.