SCS-C001443
8
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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 coelicolor M1152
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces coelicolor
Weizhou Island
DOI:
10.1021/acschembio.5c00299
· ACS Chemical Biology
Drug-likeness (Lipinski Ro5)
Molecular Weight
268.3 Da
Threshold ≤ 500
ALogP
2.48
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:
C16H12O4
Molecular Weight:
268.2680 Da
SMILES:
COc1cc(C)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey:
IRRFPRAQKYOMSB-UHFFFAOYSA-N
InChI:
InChI=1S/C16H12O4/c1-8-6-9(20-2)7-11-13(8)16(19)14-10(15(11)18)4-3-5-12(14)17/h3-7,17H,1-2H3
Calculated Properties
ALogP:
2.485 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001443
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Non-bioactivity property | — | — | — Structured numeric value is not available in this record; see the primary reference. | 10.1021/acschembio.5c00299 ACS Chemical Biology |