SCS-C007676
7-hydroxy-2-hydroxymethyl-5-methyl-4H-chromen-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
Penicillium sp. HN-66
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Dongsha Atoll
· 500 meters
· 115.1540° E, 20.1404° N
DOI:
10.1002/cbdv.202401657
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
206.2 Da
Threshold ≤ 500
ALogP
1.30
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:
C11H10O4
Molecular Weight:
206.1970 Da
SMILES:
Cc1cc(O)cc2oc(CO)cc(=O)c12
InChIKey:
BOROJPUJWKMSGG-UHFFFAOYSA-N
InChI:
InChI=1S/C11H10O4/c1-6-2-7(13)3-10-11(6)9(14)4-8(5-12)15-10/h2-4,12-13H,5H2,1H3
Calculated Properties
ALogP:
1.299 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007676
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Escherichia coli | 50.0 μg/mL | 10.1002/cbdv.202401657 Chemistry & Biodiversity |