SCS-C002982

asperphenone A

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthoquinones

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Hainan Island

DOI: 10.3390/md16020045 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.3 Da

Threshold ≤ 500

ALogP

1.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H16O7

Molecular Weight:

332.3080 Da

SMILES:

COC1=C(O)C(=O)C(C)=C(Cc2c(O)ccc(C(C)=O)c2O)C1=O

InChIKey:

                        HNWSKAQTVNQOHM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H16O7/c1-7-10(15(22)17(24-3)16(23)13(7)20)6-11-12(19)5-4-9(8(2)18)14(11)21/h4-5,19,21,23H,6H2,1-3H3

Calculated Properties

ALogP:

1.727 lipophilicity

TPSA:

121.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2353 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002982

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthoquinones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30850

Biological Activity Data

No bioactivity data available for this compound.

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