SCS-C005682
nocazine G
Pathway: Alkaloids | Shikimates and Phenylpropanoids
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
Nocardiopsis sp.
(marine-derived Nocardiopsis strain)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Streptosporangiales
Family
Nocardiopsidaceae
Genus
Nocardiopsis
Species
NA
Guangzhou
DOI:
10.1038/s41598-017-12327-1
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
364.4 Da
Threshold ≤ 500
ALogP
1.16
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H20N2O4
Molecular Weight:
364.4010 Da
SMILES:
COc1ccc(/C=c2/c(OC)n/c(=C\c3ccc(O)cc3)c(=O)n2C)cc1
InChIKey:
HRMZDSPJGINLAD-BKHHGCLFSA-N
InChI:
InChI=1S/C21H20N2O4/c1-23-19(13-15-6-10-17(26-2)11-7-15)20(27-3)22-18(21(23)25)12-14-4-8-16(24)9-5-14/h4-13,24H,1-3H3/b18-12-,19-13-
Calculated Properties
ALogP:
1.161 lipophilicity
TPSA:
73.58 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005682
NPClassifier Pathway:
Alkaloids
Shikimates and Phenylpropanoids
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.