SCS-C008067

coutaric acid

Pathway: Shikimates and Phenylpropanoids Superclass: Phenylpropanoids (C6-C3) Class: Cinnamic acids and derivatives

Chemical Structure

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Source Information

Sargassum polycystum (NA)

Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Fucales Family Sargassaceae Genus Sargassum Species Sargassum polycystum

South China Sea · 110°51′48′′E, 31′16′′N

DOI: 10.1111/1750-3841.16051 · Journal of Food Science

Drug-likeness (Lipinski Ro5)

Molecular Weight

296.2 Da

Threshold ≤ 500

ALogP

-0.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H12O8

Molecular Weight:

296.2310 Da

SMILES:

O=C(/C=C/c1ccc(O)cc1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O

InChIKey:

                        INYJZRKTYXTZHP-NNPIPJJVSA-N
                        
                    

InChI:

InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+/t10-,11-/m1/s1

Calculated Properties

ALogP:

-0.153 lipophilicity

TPSA:

141.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.1538 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008067

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenylpropanoids (C6-C3)

NPClassifier Class:

Cinnamic acids and derivatives

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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