SCS-C002354
(2S)-2,3-dihydro-5,6-dihydroxy-2-methyl-4H-1-benzopyran-4-one
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
Chemical Structure
Loading 3D structure...
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
194.2 Da
Threshold ≤ 500
ALogP
1.45
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:
C10H10O4
Molecular Weight:
194.1800 Da
SMILES:
C[C@H]1CC(=O)c2c(ccc(O)c2O)O1
InChIKey:
NCDYNSPDUPPSRB-YFKPBYRVSA-N
InChI:
InChI=1S/C10H10O4/c1-5-4-7(12)9-8(14-5)3-2-6(11)10(9)13/h2-3,5,11,13H,4H2,1H3/t5-/m0/s1
Calculated Properties
ALogP:
1.452 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002354
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 | — |