SCS-C004474

Glycerol 1-hydroxy-2,5-dimethyl benzoate

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

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Chemical Structure

Structure of Glycerol 1-hydroxy-2,5-dimethyl benzoate

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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

Verrucosispora sp. (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micromonosporales Family Micromonosporaceae Genus Verrucosispora Species NA

South China Sea

DOI: 10.1007/s00253-016-7406-y · Applied Microbiology and Biotechnology

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.3 Da

Threshold ≤ 500

ALogP

0.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O5

Molecular Weight:

240.2550 Da

SMILES:

Cc1ccc(C)c(C(=O)OCC(O)CO)c1O

InChIKey:

                        WUPQQSPWBWLPND-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H16O5/c1-7-3-4-8(2)11(15)10(7)12(16)17-6-9(14)5-13/h3-4,9,13-15H,5-6H2,1-2H3

Calculated Properties

ALogP:

0.519 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004474

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Shikimic acids and derivatives Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27252

Biological Activity Data

No bioactivity data available for this compound.

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