SCS-C007611

pilobolusate

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

Back to List

Chemical Structure

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 sp. WXF1904 (coral-derived fungus)

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

South China Sea · 18°31.724′N, 116°44.453′E

DOI: 10.1002/cbdv.202301706 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.3 Da

Threshold ≤ 500

ALogP

2.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O4

Molecular Weight:

236.2670 Da

SMILES:

C/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)OC

InChIKey:

                        CCZDEJUBTZYSBB-FNORWQNLSA-N
                        
                    

InChI:

InChI=1S/C13H16O4/c1-5-7(2)9-6-10(14)8(3)12(15)11(9)13(16)17-4/h5-6,14-15H,1-4H3/b7-5+

Calculated Properties

ALogP:

2.616 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007611

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

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
Enzyme inhibition	inhibition rate	pancreatic lipase	12.2 %	10.1002/cbdv.202301706 Chemistry & Biodiversity

Back to Compounds