SCS-C000460
phomalichenone A
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)
Original source name: Parengyodontium album sp. SCSIO 40430
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
236.3 Da
Threshold ≤ 500
ALogP
2.43
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H16O4
Molecular Weight:
236.2600 Da
SMILES:
C/C=C/C(=O)c1c(OC)cc(O)c(CC)c1O
InChIKey:
BRDWSHDBOUZLKP-GQCTYLIASA-N
InChI:
InChI=1S/C13H16O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h4,6-7,15-16H,5H2,1-3H3/b6-4+
Calculated Properties
ALogP:
2.428 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000460
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 | MIC | MRSA shhs-A1 | 64.0 μg/mL | 10.1039/d1ob00869b Organic & Biomolecular Chemistry |
| Antimycobacterial | MIC | Mycobacterium tuberculosis H37Ra | 16.0 μg/mL | 10.1039/d1ob00869b Organic & Biomolecular Chemistry |
| Anti-inflammatory | IC50 | nitric oxide (NO) production | 13.9 μM | 10.1002/cbdv.202301512 Chemistry & Biodiversity |