SCS-C001128

penicifuran B

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Penicillium sp. MWZ14-4 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Weizhou Island

DOI: 10.1021/np3007556 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.2 Da

Threshold ≤ 500

ALogP

2.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O5

Molecular Weight:

250.2500 Da

SMILES:

COc1cc(O)cc2c(COC(C)=O)c(C)oc12

InChIKey:

                        BZLHSWMSQOQOJN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H14O5/c1-7-11(6-17-8(2)14)10-4-9(15)5-12(16-3)13(10)18-7/h4-5,15H,6H2,1-3H3

Calculated Properties

ALogP:

2.518 lipophilicity

TPSA:

68.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001128

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

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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