SCS-C001321

cyclopenin

Pathway: Alkaloids

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41413 (soft coral-derived fungus)

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

Weizhou Island

DOI: 10.3390/md21010027 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

294.3 Da

Threshold ≤ 500

ALogP

2.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14N2O3

Molecular Weight:

294.3000 Da

SMILES:

CN1C(=O)c2ccccc2NC(=O)C12OC2c1ccccc1

InChIKey:

                        APLKWZASYUZSBL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)

Calculated Properties

ALogP:

2.179 lipophilicity

TPSA:

61.94 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.1765 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001321

NPClassifier Pathway:

Alkaloids

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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