SCS-C000876
mycemycin A
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsidones
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
Streptomyces sp. SCSIO 40020
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Pearl River Estuary
· 28 m
· E 114.0432°, N 22.0194°
DOI:
10.3390/md20070449
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
269.2 Da
Threshold ≤ 500
ALogP
2.83
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H11NO4
Molecular Weight:
269.2500 Da
SMILES:
COC(=O)c1cccc2c1NC(=O)c1ccccc1O2
InChIKey:
HWBSGLPTDQMCRK-UHFFFAOYSA-N
InChI:
InChI=1S/C15H11NO4/c1-19-15(18)10-6-4-8-12-13(10)16-14(17)9-5-2-3-7-11(9)20-12/h2-8H,1H3,(H,16,17)
Calculated Properties
ALogP:
2.831 lipophilicity
TPSA:
64.63 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000876
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsidones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.