SCS-C007418
spiromastixone E
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
Spiromastix sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Onygenales
Family
Spiromastigoidaceae
Genus
Spiromastigoides
Species
Spiromastix sp.
South China Sea
DOI:
10.1021/acs.jnatprod.2c00900
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
397.3 Da
Threshold ≤ 500
ALogP
5.63
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C19H18Cl2O5
Molecular Weight:
397.2540 Da
SMILES:
CCCc1cc(O)cc2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2
InChIKey:
OJBIGTMRFCILFU-UHFFFAOYSA-N
InChI:
InChI=1S/C19H18Cl2O5/c1-3-5-9-7-10(22)8-12-17(9)26-18-13(19(24)25-12)11(6-4-2)14(20)16(23)15(18)21/h7-8,22-23H,3-6H2,1-2H3
Calculated Properties
ALogP:
5.635 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.3158 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007418
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
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Gram-positive pathogenic bacteria | <= 32.0 μg/mL | 10.1021/acs.jnatprod.2c00900 Journal of Natural Products |