SCS-C001435

Asperpanoid B

Pathway: Polyketides Superclass: Aromatic polyketides Class: Simple aromatic polyketides

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

194.2 Da

Threshold ≤ 500

ALogP

1.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O3

Molecular Weight:

194.2300 Da

SMILES:

COc1cccc(C=CCO)c1CO

InChIKey:

                        PHLLOWCISKGBRS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H14O3/c1-14-11-6-2-4-9(5-3-7-12)10(11)8-13/h2-6,12-13H,7-8H2,1H3

Calculated Properties

ALogP:

1.193 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001435

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Simple aromatic polyketides

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
Inactive / negative	—	—	inactive	10.3390/md17080478 Marine Drugs

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