SCS-C001129

penicifuran D

Pathway: Polyketides

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

192.2 Da

Threshold ≤ 500

ALogP

2.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H8O4

Molecular Weight:

192.1700 Da

SMILES:

CC(=O)c1coc2c(O)cc(O)cc12

InChIKey:

                        QCWZHYPAEJVXCJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H8O4/c1-5(11)8-4-14-10-7(8)2-6(12)3-9(10)13/h2-4,12-13H,1H3

Calculated Properties

ALogP:

2.047 lipophilicity

TPSA:

70.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001129

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

No bioactivity data available for this compound.

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