SCS-C001114

brominated orsellinic acid

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids

Chemical Structure

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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

Acremonium sclerotigenum (fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Acremonium Species Acremonium sclerotigenum

Beibu Gulf

DOI: 10.1016/j.fitote.2022.105201 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

247.0 Da

Threshold ≤ 500

ALogP

1.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H7BrO4

Molecular Weight:

247.0440 Da

SMILES:

Cc1cc(O)c(Br)c(O)c1C(=O)O

InChIKey:

                        VARRZOLFABGGJG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H7BrO4/c1-3-2-4(10)6(9)7(11)5(3)8(12)13/h2,10-11H,1H3,(H,12,13)

Calculated Properties

ALogP:

1.867 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001114

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

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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