SCS-C000267
fumiquinazoline K
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Quinazoline 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 fumigatus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus fumigatus
South China Sea
DOI:
10.1177/1934578x1200700421
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
469.5 Da
Threshold ≤ 500
ALogP
1.26
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H23N5O4
Molecular Weight:
469.5000 Da
SMILES:
CN1C(=O)[C@H]2C[C@@]3(O)c4ccccc4N4C(=O)C5(CC5)N(C[C@@H]1c1nc5ccccc5c(=O)n12)[C@@H]43
InChIKey:
GKRURBWFDHPOHK-BMQMDXDDSA-N
InChI:
InChI=1S/C26H23N5O4/c1-28-19-13-29-23-26(35,15-7-3-5-9-17(15)31(23)24(34)25(29)10-11-25)12-18(22(28)33)30-20(19)27-16-8-4-2-6-14(16)21(30)32/h2-9,18-19,23,35H,10-13H2,1H3/t18-,19-,23+,26-/m1/s1
Calculated Properties
ALogP:
1.263 lipophilicity
TPSA:
98.98 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
0
Ring Count:
9
(3 aromatic)
Chiral Centers:
4
Fsp³:
0.3846 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000267
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Quinazoline alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.