SCS-C000906

2,4-dichloro-3-hydroxy-5-methoxy-toluene

Pathway: Polyketides

Chemical Structure

Structure of 2,4-dichloro-3-hydroxy-5-methoxy-toluene

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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

207.1 Da

Threshold ≤ 500

ALogP

3.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H8Cl2O2

Molecular Weight:

207.0560 Da

SMILES:

COc1cc(C)c(Cl)c(O)c1Cl

InChIKey:

                        MHRLMIVIQMBKGE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H8Cl2O2/c1-4-3-5(12-2)7(10)8(11)6(4)9/h3,11H,1-2H3

Calculated Properties

ALogP:

3.016 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000906

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

No bioactivity data available for this compound.

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