SCS-C006588

trans-ferulic acid A

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Download: SDF SMILES

Source Information

Aspergillus austwickii SCSIO 41227 (NA)

Original source name: Aspergillus austwickii SCSIO41227 | Aspergillus austwickii

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

South China Sea

DOI: 10.3390/md21110567 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

238.3 Da

Threshold ≤ 500

ALogP

2.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H18O4

Molecular Weight:

238.2830 Da

SMILES:

CCC(C)C(=O)Cc1oc(=O)c(C)c(O)c1C

InChIKey:

                        YBSNCEVZJZFCEY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H18O4/c1-5-7(2)10(14)6-11-8(3)12(15)9(4)13(16)17-11/h7,15H,5-6H2,1-4H3

Calculated Properties

ALogP:

2.120 lipophilicity

TPSA:

67.51 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5385 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006588

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone 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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