SCS-C000908

α-acetylorcinol

Pathway: Polyketides

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.

Download: SDF SMILES

Source Information

Amorosia sp. SCSIO 41026 (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Amorosiaceae Genus Amorosia Species NA

Zhanjiang Mangrove · 21.235° N, 110.451° E

DOI: 10.3389/fmicb.2022.976399 · Frontiers in Microbiology

Drug-likeness (Lipinski Ro5)

Molecular Weight

166.2 Da

Threshold ≤ 500

ALogP

1.23

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)Cc1cc(O)cc(O)c1

InChIKey:

                        RDFDQSKPVOIWGZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H10O3/c1-6(10)2-7-3-8(11)5-9(12)4-7/h3-5,11-12H,2H2,1H3

Calculated Properties

ALogP:

1.229 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-C000908

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

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	—	RAW264.7 macrophages induced by LPS	10.0 μM	10.3389/fmicb.2022.976399 Frontiers in Microbiology

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