SCS-C002306

1-(2,6-dihydroxyphenyl)butan-1-one

Pathway: Polyketides Superclass: Phloroglucinols Class: Acyl phloroglucinols

Chemical Structure

Structure of 1-(2,6-dihydroxyphenyl)butan-1-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

Mangrove endophytic fungus 3920 (NA)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species Mangrove endophytic

Hong Kong

Acta Scientiarum Naturalium Universitatis Sunyatseni, 2005, 44(6), 137-138.

Drug-likeness (Lipinski Ro5)

Molecular Weight

180.2 Da

Threshold ≤ 500

ALogP

2.08

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:

180.2000 Da

SMILES:

CCCC(=O)c1c(O)cccc1O

InChIKey:

                        GMFURTWBEPILKH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H12O3/c1-2-4-7(11)10-8(12)5-3-6-9(10)13/h3,5-6,12-13H,2,4H2,1H3

Calculated Properties

ALogP:

2.081 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-C002306

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Phloroglucinols

NPClassifier Class:

Acyl phloroglucinols

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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