SCS-C000903

chlorophenol B

Pathway: Polyketides Superclass: Aromatic 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

263.1 Da

Threshold ≤ 500

ALogP

3.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12Cl2O3

Molecular Weight:

263.1200 Da

SMILES:

C/C=C/c1c(O)c(OC)c(Cl)c(OC)c1Cl

InChIKey:

                        GRULDXRPTOJPMW-SNAWJCMRSA-N
                        
                    

InChI:

InChI=1S/C11H12Cl2O3/c1-4-5-6-7(12)10(15-2)8(13)11(16-3)9(6)14/h4-5,14H,1-3H3/b5-4+

Calculated Properties

ALogP:

3.749 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-C000903

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

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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