SCS-C007765

2-[(2-hydroxyethyl)amino]benzoic acid

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

Chemical Structure

Structure of 2-[(2-hydroxyethyl)amino]benzoic acid

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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

Penicillium steckii (Penicillium)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium steckii

South China Sea · 21.235 N, 110.451 E

DOI: 10.1002/cbdv.202501797 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

181.2 Da

Threshold ≤ 500

ALogP

0.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H11NO3

Molecular Weight:

181.1910 Da

SMILES:

O=C(O)c1ccccc1NCCO

InChIKey:

                        KULNOANNPOGHQK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)

Calculated Properties

ALogP:

0.789 lipophilicity

TPSA:

69.56 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-C007765

NPClassifier Pathway:

Alkaloids 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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	—	NF-κB	All of the isolated compounds (1–14) were evaluated for their inhibitory activities against lipopolysaccharide (LPS)-induced nuclear factor kappa-B (NF-κB).	10.1002/cbdv.202501797 Chemistry & Biodiversity

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