SCS-C001093

aspergillusidone H

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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Source Information

Aspergillus unguis (fungus)

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

Beibu Gulf

DOI: 10.3390/md20030178 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

388.8 Da

Threshold ≤ 500

ALogP

5.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H21ClO5

Molecular Weight:

388.8000 Da

SMILES:

CC=C(C)c1c(Cl)c(O)c(C)c2c1Oc1c(C)c(OC)cc(C)c1C(=O)O2

InChIKey:

                        ZVYXXDHYRQNFNH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H21ClO5/c1-7-9(2)14-16(22)17(23)12(5)19-20(14)26-18-11(4)13(25-6)8-10(3)15(18)21(24)27-19/h7-8,23H,1-6H3

Calculated Properties

ALogP:

5.728 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001093

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

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
Anti-inflammatory	—	NF-κB	20.0 μM	10.3390/md20030178 Marine Drugs

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