SCS-C005685
nocazine F
Pathway: Alkaloids | Shikimates and Phenylpropanoids
Chemical Structure
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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
350.4 Da
Threshold ≤ 500
ALogP
1.15
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:
C20H18N2O4
Molecular Weight:
350.3740 Da
SMILES:
COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(O)cc3)nc2OC)cc1
InChIKey:
SNSZPOPKOYKHDP-WHYMJUELSA-N
InChI:
InChI=1S/C20H18N2O4/c1-25-16-9-5-14(6-10-16)12-18-20(26-2)22-17(19(24)21-18)11-13-3-7-15(23)8-4-13/h3-12,23H,1-2H3,(H,21,24)/b17-11-,18-12-
Calculated Properties
ALogP:
1.150 lipophilicity
TPSA:
84.44 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005685
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.