SCS-C000904

chlorophenol C

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

247.1 Da

Threshold ≤ 500

ALogP

3.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H8Cl2O3

Molecular Weight:

247.0800 Da

SMILES:

COc1c(Cl)c(O)c(Cl)c2cc(C)oc12

InChIKey:

                        JGXNSQOVHSJTGP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H8Cl2O3/c1-4-3-5-6(11)8(13)7(12)10(14-2)9(5)15-4/h3,13H,1-2H3

Calculated Properties

ALogP:

3.762 lipophilicity

TPSA:

42.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000904

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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