SCS-C000660

asperteretal G

Pathway: Shikimates and Phenylpropanoids Superclass: Diazotetronic acids and derivatives Class: Pulvinones

Chemical Structure

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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

Aspergillus terreus (mangrove endophytic fungus)

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

Sanya Bay · 109°29′37.3″ E, 18°11′33.4″ N

DOI: 10.3390/md20030212 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

268.3 Da

Threshold ≤ 500

ALogP

2.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O4

Molecular Weight:

268.2600 Da

SMILES:

O=C1O[C@@H](c2ccc(O)cc2)C(c2ccccc2)=C1O

InChIKey:

                        BVXPAWGGMSDXJZ-HNNXBMFYSA-N
                        
                    

InChI:

InChI=1S/C16H12O4/c17-12-8-6-11(7-9-12)15-13(14(18)16(19)20-15)10-4-2-1-3-5-10/h1-9,15,17-18H/t15-/m0/s1

Calculated Properties

ALogP:

2.959 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.0625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000660

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Diazotetronic acids and derivatives

NPClassifier Class:

Pulvinones

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_percent	Pancreatic lipase	58.8 %	10.3390/md20030212 Marine Drugs
Antibacterial	—	Enterococcus faecalis,Klebsiella pneumoniae	> 100.0 μg/mL	10.3390/md20030212 Marine Drugs

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