SCS-C007182
asperorydine N
Pathway: Alkaloids | Amino acids and Peptides
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 flavus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus flavus
Dongsha Atoll
· 1781 m
· 117.062°E, 20.077°N
DOI:
10.1016/j.fitote.2021.104839
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
274.3 Da
Threshold ≤ 500
ALogP
0.72
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H18N2O3
Molecular Weight:
274.3200 Da
SMILES:
CNc1cccc2c1C(=O)[C@]1(O)C(=O)NC(C)(C)[C@@H]1C2
InChIKey:
OLKRIVUFPFBDDU-BONVTDFDSA-N
InChI:
InChI=1S/C15H18N2O3/c1-14(2)10-7-8-5-4-6-9(16-3)11(8)12(18)15(10,20)13(19)17-14/h4-6,10,16,20H,7H2,1-3H3,(H,17,19)/t10-,15-/m0/s1
Calculated Properties
ALogP:
0.723 lipophilicity
TPSA:
78.43 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007182
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.