SCS-C003659
neosartin A
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids
Class: Thiodiketopiperazine alkaloids
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
Neosartorya pseudofischeri
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Neosartorya
Species
Neosartorya pseudofischeri
Sanya
DOI:
10.3390/md12115657
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
258.3 Da
Threshold ≤ 500
ALogP
1.73
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:
C14H14N2O3
Molecular Weight:
258.2770 Da
SMILES:
COC1(C)C(=O)n2c(cc3ccccc32)C(=O)N1C
InChIKey:
KYICCVZKMGLROE-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14N2O3/c1-14(19-3)13(18)16-10-7-5-4-6-9(10)8-11(16)12(17)15(14)2/h4-8H,1-3H3
Calculated Properties
ALogP:
1.730 lipophilicity
TPSA:
51.54 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003659
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
NPClassifier Class:
Thiodiketopiperazine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.