SCS-C000838
acetylpeniciphenol
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic polyketides
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
Aspergillus insuetus SD-512
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus insuetus
South China Sea
· -1331m
DOI:
10.1002/cbdv.202100512
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.2 Da
Threshold ≤ 500
ALogP
1.46
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:
C12H14O4
Molecular Weight:
222.2400 Da
SMILES:
CC(=O)OCC=Cc1cccc(O)c1CO
InChIKey:
IBIGKTHWMNSTNC-UHFFFAOYSA-N
InChI:
InChI=1S/C12H14O4/c1-9(14)16-7-3-5-10-4-2-6-12(15)11(10)8-13/h2-6,13,15H,7-8H2,1H3
Calculated Properties
ALogP:
1.461 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:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000838
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Simple aromatic polyketides
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 | Edwardsiella tarda | 4.0 μg/mL | 10.1002/cbdv.202100512 Chemistry & Biodiversity |
| Antibacterial | MIC | Vibrio alginolyticus | 8.0 μg/mL | 10.1002/cbdv.202100512 Chemistry & Biodiversity |
| Antibacterial | MIC | Vibrio vulnificus | 8.0 μg/mL | 10.1002/cbdv.202100512 Chemistry & Biodiversity |