SCS-C003604
(±)-dichocerazine 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
Aspergillus cejpii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus cejpii
Sanya
DOI:
10.3390/md15110339
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
260.3 Da
Threshold ≤ 500
ALogP
2.06
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:
C13H12N2O2S
Molecular Weight:
260.3180 Da
SMILES:
CSC1C(=O)n2c(cc3ccccc32)C(=O)N1C
InChIKey:
HQMUBDUTWWNNQO-UHFFFAOYSA-N
InChI:
InChI=1S/C13H12N2O2S/c1-14-11(16)10-7-8-5-3-4-6-9(8)15(10)12(17)13(14)18-2/h3-7,13H,1-2H3
Calculated Properties
ALogP:
2.056 lipophilicity
TPSA:
42.31 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003604
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.