SCS-C003712

3-hydroxy-5-(3-hydroxy-5-methylphenoxy)-4-methoxybenzoic acid

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

Chemical Structure

Structure of 3-hydroxy-5-(3-hydroxy-5-methylphenoxy)-4-methoxybenzoic acid

Loading 3D structure...

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

Aspergillus carneus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus carneus

Sanya

DOI: 10.1080/14786419.2016.1263848 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

290.3 Da

Threshold ≤ 500

ALogP

2.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H14O6

Molecular Weight:

290.2710 Da

SMILES:

COc1c(O)cc(C(=O)O)cc1Oc1cc(C)cc(O)c1

InChIKey:

                        KXJIQDCYWQICBZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H14O6/c1-8-3-10(16)7-11(4-8)21-13-6-9(15(18)19)5-12(17)14(13)20-2/h3-7,16-17H,1-2H3,(H,18,19)

Calculated Properties

ALogP:

2.905 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003712

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 CMNPD: CMNPD28723

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds