SCS-C006338

5-(3-hydroxy-5-methylphenoxy)-3-methylbenzene-1,2-diol

Pathway: Polyketides Superclass: Diphenyl ethers (DPEs) Class: Fungal DPEs

Chemical Structure

Structure of 5-(3-hydroxy-5-methylphenoxy)-3-methylbenzene-1,2-diol

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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

Aspergillus flavus QQSG-3 (NA)

Original source name: Aspergillus flavus QQSG-3 (endophytic fungus isolated from fresh branch of Kandelia obovata)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus flavus

South China Sea

DOI: 10.3390/md16090307 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

246.3 Da

Threshold ≤ 500

ALogP

3.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14O4

Molecular Weight:

246.2620 Da

SMILES:

Cc1cc(O)cc(Oc2cc(C)c(O)c(O)c2)c1

InChIKey:

                        MDEZIIAJIUNLER-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H14O4/c1-8-3-10(15)6-11(4-8)18-12-5-9(2)14(17)13(16)7-12/h3-7,15-17H,1-2H3

Calculated Properties

ALogP:

3.212 lipophilicity

TPSA:

69.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006338

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Diphenyl ethers (DPEs)

NPClassifier Class:

Fungal DPEs

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
Enzyme inhibition	inhibitory activity	α-glucosidase	the activities of compounds 1 and 2 were better than that of acarbose (used as a positive control)	10.3390/md16090307 Marine Drugs

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