SCS-C004872

ethyl 5-ethoxy-2-formyl-3-hydroxy-4-methylbenzoate

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

Back to List

Chemical Structure

Structure of ethyl 5-ethoxy-2-formyl-3-hydroxy-4-methylbenzoate

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

mangrove fungi (NA)

Original source name: Unknown-fungus sp. (strains Nos. K38 and E33)|mangrove fungi strain Nos. K38 + mangrove fungi strain E33|unidentified fungus

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1039/c4np00144c · Natural Product Reports

unidentified fungus (NA)

Original source name: Unknown-fungus sp. (strains Nos. K38 and E33)|mangrove fungi strain Nos. K38 + mangrove fungi strain E33|unidentified fungus

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1039/c4np00144c · Natural Product Reports

Unknown-fungus sp. E33 (NA)

Original source name: Unknown-fungus sp. (strains Nos. K38 and E33)|mangrove fungi strain Nos. K38 + mangrove fungi strain E33|unidentified fungus

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA

South China Sea

DOI: 10.1039/c4np00144c · Natural Product Reports

Unknown-fungus sp. K38 (NA)

Original source name: Unknown-fungus sp. (strains Nos. K38 and E33)|mangrove fungi strain Nos. K38 + mangrove fungi strain E33|unidentified fungus

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA

South China Sea

DOI: 10.1039/c4np00144c · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.3 Da

Threshold ≤ 500

ALogP

2.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O5

Molecular Weight:

252.2660 Da

SMILES:

CCOC(=O)c1cc(OCC)c(C)c(O)c1C=O

InChIKey:

                        PGSABIKIMAVAJD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H16O5/c1-4-17-11-6-9(13(16)18-5-2)10(7-14)12(15)8(11)3/h6-7,15H,4-5H2,1-3H3

Calculated Properties

ALogP:

2.088 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004872

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Shikimic acids and derivatives Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23608

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds