SCS-C004756
circumdatin K
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Benzodiazepine 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 westerdijkiae
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus westerdijkiae
South China Sea
DOI:
10.1021/np400132m
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
293.3 Da
Threshold ≤ 500
ALogP
1.33
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H11N3O3
Molecular Weight:
293.2820 Da
SMILES:
O=C1NCc2nc3c(O)cccc3c(=O)n2-c2ccccc21
InChIKey:
KYEPZJDETIRBHT-UHFFFAOYSA-N
InChI:
InChI=1S/C16H11N3O3/c20-12-7-3-5-10-14(12)18-13-8-17-15(21)9-4-1-2-6-11(9)19(13)16(10)22/h1-7,20H,8H2,(H,17,21)
Calculated Properties
ALogP:
1.335 lipophilicity
TPSA:
84.22 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
4
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004756
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Benzodiazepine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.