SCS-C006034

hydroxybenzoic acid derivative

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

Chemical Structure

Structure of hydroxybenzoic acid derivative

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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

[Malbranchea] circinata (NA)

Original source name: Malbranchea circinata SDU050 | M. circinata

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Onygenales Family Malbrancheaceae Genus Malbranchea Species [Malbranchea] circinata

South China Sea · 3448 m

DOI: 10.3390/md23010050 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.3 Da

Threshold ≤ 500

ALogP

2.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O5

Molecular Weight:

264.2770 Da

SMILES:

C/C(=C\CC(=O)O)CCc1cc(C(=O)O)ccc1O

InChIKey:

                        ZGTRQLKTAPLFGQ-YCRREMRBSA-N
                        
                    

InChI:

InChI=1S/C14H16O5/c1-9(3-7-13(16)17)2-4-10-8-11(14(18)19)5-6-12(10)15/h3,5-6,8,15H,2,4,7H2,1H3,(H,16,17)(H,18,19)/b9-3+

Calculated Properties

ALogP:

2.444 lipophilicity

TPSA:

94.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006034

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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