SCS-C001434

Asperpanoid A

Pathway: Polyketides Superclass: Aromatic polyketides Class: Catechols with side chains

Chemical Structure

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Source Information

Aspergillus sp. ZJ-68 (coral-derived fungus)

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

Zhanjiang Mangrove

DOI: 10.3390/md17080478 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

182.2 Da

Threshold ≤ 500

ALogP

1.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14O3

Molecular Weight:

182.2200 Da

SMILES:

CCCc1ccc(O)c(O)c1CO

InChIKey:

                        RNGONXOJOKTQDT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H14O3/c1-2-3-7-4-5-9(12)10(13)8(7)6-11/h4-5,11-13H,2-3,6H2,1H3

Calculated Properties

ALogP:

1.543 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001434

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Catechols with side chains

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	—	α-glucosidase	12.4 μM	10.3390/md17080478 Marine Drugs

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