SCS-C000489
8-ethyl-5,7-dihydroxy-2-methylchroman-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
Parengyodontium album SCSIO 40430
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Cordycipitaceae
Genus
Parengyodontium
Species
Parengyodontium album
South China Sea
DOI:
10.1039/d1ob00869b
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.2 Da
Threshold ≤ 500
ALogP
2.01
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:
C12H14O4
Molecular Weight:
222.2400 Da
SMILES:
CCc1c(O)cc(O)c2c1OC(C)CC2=O
InChIKey:
RJLGVWYEZQYNKN-UHFFFAOYSA-N
InChI:
InChI=1S/C12H14O4/c1-3-7-8(13)5-10(15)11-9(14)4-6(2)16-12(7)11/h5-6,13,15H,3-4H2,1-2H3
Calculated Properties
ALogP:
2.014 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000489
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 | MRSA shhs-A1 | 64.0 μg/mL | 10.1039/d1ob00869b Organic & Biomolecular Chemistry |
| Antimycobacterial | MIC | Mycobacterium tuberculosis H37Ra | 32.0 μg/mL | 10.1039/d1ob00869b Organic & Biomolecular Chemistry |