SCS-C001107
leptosnaphthoic acid A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cadinane sesquiterpenoids
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
Leptosphaerulina sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Didymellaceae
Genus
Leptosphaerulina
Species
NA
Beibu Gulf
DOI:
10.1016/j.phytol.2017.05.010
· Phytochemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
230.3 Da
Threshold ≤ 500
ALogP
3.37
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H14O3
Molecular Weight:
230.2600 Da
SMILES:
CC(C)c1cc(O)cc2ccc(C(=O)O)cc12
InChIKey:
WAHQRVDWBUGXLB-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14O3/c1-8(2)12-7-11(15)5-9-3-4-10(14(16)17)6-13(9)12/h3-8,15H,1-2H3,(H,16,17)
Calculated Properties
ALogP:
3.367 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001107
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cadinane sesquiterpenoids
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 | — | Staphylococcus aureus | 50.0 μg/mL | 10.1016/j.phytol.2017.05.010 Phytochemistry Letters |