SCS-C007170

gallic acid

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

Chemical Structure

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Source Information

Aegiceras corniculatum (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Ericales Family Primulaceae Genus Aegiceras Species Aegiceras corniculatum

South China Sea

DOI: 10.1016/j.fitote.2004.10.017 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

170.1 Da

Threshold ≤ 500

ALogP

0.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H6O5

Molecular Weight:

170.1200 Da

SMILES:

O=C(O)c1cc(O)c(O)c(O)c1

InChIKey:

                        LNTHITQWFMADLM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

Calculated Properties

ALogP:

0.502 lipophilicity

TPSA:

97.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007170

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Gallotannins 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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