SCS-C002352
(2’S)-2-(propan-2-ol)-5-hydroxybenzopyran-4-one
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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
204.2 Da
Threshold ≤ 500
ALogP
2.45
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H12O3
Molecular Weight:
204.2200 Da
SMILES:
CCCc1cc(=O)c2c(O)cccc2o1
InChIKey:
MMAADJQJDFQBDB-UHFFFAOYSA-N
InChI:
InChI=1S/C12H12O3/c1-2-4-8-7-10(14)12-9(13)5-3-6-11(12)15-8/h3,5-7,13H,2,4H2,1H3
Calculated Properties
ALogP:
2.451 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002352
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
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; Pancreatic lipase | inhibition; Pancreatic lipase | — |
| Enzyme inhibition | inhibition | Acetylcholinesterase; Neuraminidase; Pancreatic lipase | inhibition | — |