SCS-C004261

penicifuran A

Pathway: Polyketides

Chemical Structure

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Source Information

Penicillium sp. (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

208.2 Da

Threshold ≤ 500

ALogP

1.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12O4

Molecular Weight:

208.2130 Da

SMILES:

COc1cc(O)cc2c(CO)c(C)oc12

InChIKey:

                        IEYANICRPUUNJI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H12O4/c1-6-9(5-12)8-3-7(13)4-10(14-2)11(8)15-6/h3-4,12-13H,5H2,1-2H3

Calculated Properties

ALogP:

1.948 lipophilicity

TPSA:

62.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004261

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 CMNPD: CMNPD23476

Biological Activity Data

No bioactivity data available for this compound.

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