SCS-C000902

chlorophenol A

Pathway: Polyketides

Chemical Structure

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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

228.7 Da

Threshold ≤ 500

ALogP

3.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H13ClO3

Molecular Weight:

228.6700 Da

SMILES:

C/C=C/c1cc(O)c(Cl)c(OC)c1OC

InChIKey:

                        FVTJTYJCMKNNCN-SNAWJCMRSA-N
                        
                    

InChI:

InChI=1S/C11H13ClO3/c1-4-5-7-6-8(13)9(12)11(15-3)10(7)14-2/h4-6,13H,1-3H3/b5-4+

Calculated Properties

ALogP:

3.096 lipophilicity

TPSA:

38.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000902

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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