SCS-C002779
3,4-dimethoxy-1-naphthamide
Pathway: Alkaloids
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
Streptomyces spectabilis
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces spectabilis
Qionghai
DOI:
10.1016/j.phytol.2018.04.014
· Phytochemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
231.3 Da
Threshold ≤ 500
ALogP
1.96
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H13NO3
Molecular Weight:
231.2510 Da
SMILES:
COc1cc(C(N)=O)c2ccccc2c1OC
InChIKey:
MQUFQFWRXRYKAL-UHFFFAOYSA-N
InChI:
InChI=1S/C13H13NO3/c1-16-11-7-10(13(14)15)8-5-3-4-6-9(8)12(11)17-2/h3-7H,1-2H3,(H2,14,15)
Calculated Properties
ALogP:
1.956 lipophilicity
TPSA:
61.55 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1538 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002779
NPClassifier Pathway:
Alkaloids
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.