SCS-C002357
(2R,4R)-3,4-dihydro-4-methoxy-2-methyl-2H-1-benzopyran-5-ol
Pathway: Polyketides
Superclass: Meroterpenoids
Class: Meromonoterpenoids
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
2.25
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:
C11H14O3
Molecular Weight:
194.2200 Da
SMILES:
COC1CC(C)Oc2cccc(O)c21
InChIKey:
RSQWUKMYBGIWCC-UHFFFAOYSA-N
InChI:
InChI=1S/C11H14O3/c1-7-6-10(13-2)11-8(12)4-3-5-9(11)14-7/h3-5,7,10,12H,6H2,1-2H3
Calculated Properties
ALogP:
2.251 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4545 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002357
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Meromonoterpenoids
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 |
|---|---|---|---|---|
| Enzyme inhibition | inhibition | Pancreatic lipase | inhibition | — |