SCS-C007169

syringic acid

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

198.2 Da

Threshold ≤ 500

ALogP

1.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H10O5

Molecular Weight:

198.1740 Da

SMILES:

COc1cc(C(=O)O)cc(OC)c1O

InChIKey:

                        JMSVCTWVEWCHDZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

Calculated Properties

ALogP:

1.108 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007169

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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