SCS-C000697

Fumiquinones B

Pathway: Polyketides Superclass: Aromatic polyketides Class: Benzoquinones

Chemical Structure

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Source Information

Talaromyces helicus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces helicus

South China Sea · -1138

DOI: 10.1007/s13205-022-03237-9 · 3 Biotech

Drug-likeness (Lipinski Ro5)

Molecular Weight

184.1 Da

Threshold ≤ 500

ALogP

0.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H8O5

Molecular Weight:

184.1470 Da

SMILES:

COC1=C(O)C(=O)C(O)=C(C)C1=O

InChIKey:

                        OXXPMFLZLUGGPV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H8O5/c1-3-4(9)6(11)7(12)8(13-2)5(3)10/h9,12H,1-2H3

Calculated Properties

ALogP:

0.386 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000697

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Benzoquinones

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	IC50	LPS-induced NO production in BV2 microglia	15.54 μM	10.1007/s13205-022-03237-9 3 Biotech

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