SCS-C001466
phomalone
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
Parengyodontium album SCSIO 40430
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Cordycipitaceae
Genus
Parengyodontium
Species
Parengyodontium album
South China Sea
DOI:
10.1039/d1ob00869b
· Organic & Biomolecular Chemistry
Trichobotrys effuse
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
NA
Genus
Trichobotrys
Species
Trichobotrys effusa
South China Sea
· 1428 m
· 10°59.04′ E, 18°0.047′ N
DOI:
10.1002/cbdv.202301512
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
254.3 Da
Threshold ≤ 500
ALogP
1.62
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H18O5
Molecular Weight:
254.2800 Da
SMILES:
CCCC(=O)c1c(OC)cc(O)c(CCO)c1O
InChIKey:
PTBQWWHUOMDVFS-UHFFFAOYSA-N
InChI:
InChI=1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3
Calculated Properties
ALogP:
1.624 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4615 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001466
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 |
|---|---|---|---|---|
| Antibacterial | — | MRSA | 64.0 μg/mL | 10.1039/d1ob00869b Organic & Biomolecular Chemistry |
| Anti-inflammatory | IC50 | nitric oxide (NO) production | 34.07 μM | 10.1002/cbdv.202301512 Chemistry & Biodiversity |