SCS-C003579
reduced gliotoxin
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
328.4 Da
Threshold ≤ 500
ALogP
-0.84
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H16N2O4S2
Molecular Weight:
328.4150 Da
SMILES:
CN1C(=O)C2(S)CC3=CC=CC(O)C3N2C(=O)C1(S)CO
InChIKey:
XKTXYYQCJXOOPZ-UHFFFAOYSA-N
InChI:
InChI=1S/C13H16N2O4S2/c1-14-10(18)12(20)5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,21)6-16/h2-4,8-9,16-17,20-21H,5-6H2,1H3
Calculated Properties
ALogP:
-0.839 lipophilicity
TPSA:
81.08 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5385 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003579
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.