SCS-C006697

monomethylsulochrin

Pathway: Polyketides Superclass: Aromatic polyketides Class: Benzophenones

Chemical Structure

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Source Information

Aspergillus versicolor (coral-associated fungus)

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

South China Sea

DOI: 10.3390/md23110429 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.3 Da

Threshold ≤ 500

ALogP

2.44

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(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC

InChIKey:

                        XJOBKBUGVMLSEJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H18O7/c1-9-5-12(20)16(13(6-9)23-2)17(21)15-11(18(22)25-4)7-10(19)8-14(15)24-3/h5-8,19-20H,1-4H3

Calculated Properties

ALogP:

2.441 lipophilicity

TPSA:

102.29 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-C006697

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

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
Anti-inflammatory	inhibitory activity	NF-κB (LPS-induced)	Compounds 6–8 exhibited inhibition of lipopolysaccharide (LPS)-induced NF-κB luciferase activities in RAW 264.7 macrophages at 20 μM	10.3390/md23110429 Marine Drugs

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