SCS-C001112

orsaldechlorin B

Pathway: Polyketides

Chemical Structure

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Source Information

Acremonium sclerotigenum (fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Acremonium Species Acremonium sclerotigenum

Beibu Gulf

DOI: 10.1016/j.fitote.2022.105201 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

230.6 Da

Threshold ≤ 500

ALogP

1.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H11ClO4

Molecular Weight:

230.6400 Da

SMILES:

Cc1c(Cl)c(O)c(CCO)c(O)c1C=O

InChIKey:

                        QUYKSEFESKDMEV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H11ClO4/c1-5-7(4-13)9(14)6(2-3-12)10(15)8(5)11/h4,12,14-15H,2-3H2,1H3

Calculated Properties

ALogP:

1.407 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001112

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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	—	NF-κB	20.0 μM	10.1016/j.fitote.2022.105201 Fitoterapia

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