SCS-C002150
7-hydroxy-2,5-dimethylchromone
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1002/cbdv.202100925
· Chemistry & Biodiversity
Microsphaeropsis sp. RA10-14
(endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Didymellaceae
Genus
Microsphaeropsis
Species
NA
Weizhou Island
· 21.03°N, 109.07°E (approx.)
2015.
Drug-likeness (Lipinski Ro5)
Molecular Weight
190.2 Da
Threshold ≤ 500
ALogP
2.12
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:
C11H10O3
Molecular Weight:
190.1900 Da
SMILES:
Cc1cc(=O)c2c(C)cc(O)cc2o1
InChIKey:
CRNGFKXWIYTEPH-UHFFFAOYSA-N
InChI:
InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3
Calculated Properties
ALogP:
2.115 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002150
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 | multiple bacteria strains | selective MIC values (see Table 1-7) | — |
| Antifungal | MIC | C. albicans, C. musarum | 1.56 μg/mL | — |
| Antifungal | MIC | Candida albicans; Colletotrichum musarum | selective MIC values (see Table 1-7) | — |