SCS-C007571

asperbenzophenone A

Pathway: Polyketides Superclass: Aromatic polyketides Class: Benzophenones

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

South China Sea

DOI: 10.1002/cbdv.202100925 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.3 Da

Threshold ≤ 500

ALogP

1.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18O7

Molecular Weight:

346.3350 Da

SMILES:

COC(=O)c1cc(CC(C)O)cc(O)c1C(=O)c1c(O)cccc1O

InChIKey:

                        QUPSKFUJBNAXMX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H18O7/c1-9(19)6-10-7-11(18(24)25-2)15(14(22)8-10)17(23)16-12(20)4-3-5-13(16)21/h3-5,7-9,19-22H,6H2,1-2H3

Calculated Properties

ALogP:

1.744 lipophilicity

TPSA:

124.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007571

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Benzophenones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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