SCS-C004609
dichotocejpin 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
South China Sea
DOI:
10.3390/md14090164
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
290.3 Da
Threshold ≤ 500
ALogP
1.42
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H14N2O3S
Molecular Weight:
290.3440 Da
SMILES:
CS[C@]1(CO)C(=O)n2c(cc3ccccc32)C(=O)N1C
InChIKey:
PAABWTWUNOZLLI-CQSZACIVSA-N
InChI:
InChI=1S/C14H14N2O3S/c1-15-12(18)11-7-9-5-3-4-6-10(9)16(11)13(19)14(15,8-17)20-2/h3-7,17H,8H2,1-2H3/t14-/m1/s1
Calculated Properties
ALogP:
1.419 lipophilicity
TPSA:
62.54 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004609
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.