SCS-C005032

1-(3,5-dihydroxy-4-methylphenyl)propan-2-one

Pathway: Polyketides

Chemical Structure

Structure of 1-(3,5-dihydroxy-4-methylphenyl)propan-2-one

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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

Cladosporium perangustum (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species Cladosporium perangustum

South China Sea

DOI: 10.1080/10286020.2016.1181623 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

180.2 Da

Threshold ≤ 500

ALogP

1.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H12O3

Molecular Weight:

180.2030 Da

SMILES:

CC(=O)Cc1cc(O)c(C)c(O)c1

InChIKey:

                        QPMKMKZECSGAQA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H12O3/c1-6(11)3-8-4-9(12)7(2)10(13)5-8/h4-5,12-13H,3H2,1-2H3

Calculated Properties

ALogP:

1.538 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005032

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 CMNPD: CMNPD27388

Biological Activity Data

No bioactivity data available for this compound.

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