SCS-C008149

2,4-dihydroxy-5-methylacetophenone

Chemical Structure

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Source Information

Aspergillus sclerotiorum (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus sclerotiorum

South China Sea

DOI: 10.3390/md24040128 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

166.2 Da

Threshold ≤ 500

ALogP

1.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H10O3

Molecular Weight:

166.1760 Da

SMILES:

CC(=O)c1cc(C)c(O)cc1O

InChIKey:

                        UCOPLHZKEWBGSP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H10O3/c1-5-3-7(6(2)10)9(12)4-8(5)11/h3-4,11-12H,1-2H3

Calculated Properties

ALogP:

1.609 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008149

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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
Anti-inflammatory	promotion of NO production	nitric oxide production	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md24040128 Marine Drugs

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