SCS-C002870

asperphenone B

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

302.3 Da

Threshold ≤ 500

ALogP

1.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H14O6

Molecular Weight:

302.2820 Da

SMILES:

CC(=O)c1ccc(O)c(CC2=CC(=O)C(O)=C(C)C2=O)c1O

InChIKey:

                        GLPPBKZHYFCSRT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H14O6/c1-7-14(20)9(6-13(19)15(7)21)5-11-12(18)4-3-10(8(2)17)16(11)22/h3-4,6,18,21-22H,5H2,1-2H3

Calculated Properties

ALogP:

1.753 lipophilicity

TPSA:

111.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.1875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002870

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: CMNPD30851

Biological Activity Data

No bioactivity data available for this compound.

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