SCS-C000859
penoxahydrazone B
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Furans
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
Penicillium oxalicum
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium oxalicum
South China Sea
DOI:
10.3390/md19010009
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
260.2 Da
Threshold ≤ 500
ALogP
1.92
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H12N2O4
Molecular Weight:
260.2400 Da
SMILES:
O=C(O)c1ccccc1N/N=C/c1ccc(CO)o1
InChIKey:
LMAPIVTXPJELAM-VGOFMYFVSA-N
InChI:
InChI=1S/C13H12N2O4/c16-8-10-6-5-9(19-10)7-14-15-12-4-2-1-3-11(12)13(17)18/h1-7,15-16H,8H2,(H,17,18)/b14-7+
Calculated Properties
ALogP:
1.916 lipophilicity
TPSA:
95.06 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0769 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000859
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Furans
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.