SCS-C002349
1-butylphloroglucinol
Pathway: Polyketides
Superclass: Phloroglucinols
Class: Acyl phloroglucinols
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
Nodulisporium sp.
(BH 2-5)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Nodulisporium
Species
NA
Beibu Gulf
Chinese Journal of Marine Drugs, 2025, 44(3), 45-52.
Drug-likeness (Lipinski Ro5)
Molecular Weight
182.2 Da
Threshold ≤ 500
ALogP
1.40
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H10O4
Molecular Weight:
182.2200 Da
SMILES:
CCC(=O)c1c(O)cc(O)cc1O
InChIKey:
PTHLEKANMPKYDB-UHFFFAOYSA-N
InChI:
InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3
Calculated Properties
ALogP:
1.396 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002349
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Phloroglucinols
NPClassifier Class:
Acyl phloroglucinols
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 |
|---|---|---|---|---|
| Antiviral | inhibition | Neuraminidase | inhibition; Neuraminidase | — |
| Enzyme inhibition | inhibition | Acetylcholinesterase | inhibition | — |
| Antiviral | inhibition | Neuraminidase | inhibition | — |