SCS-C004394

penipanoid A

Pathway: Alkaloids

Chemical Structure

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Source Information

Penicillium paneum (NA)

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

South China Sea

DOI: 10.1021/np200037z · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

295.3 Da

Threshold ≤ 500

ALogP

2.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H13N3O3

Molecular Weight:

295.2980 Da

SMILES:

O=C(O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1

InChIKey:

                        OLKCKDFOTMJWNW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-15-17-10-18-19(15)14-4-2-1-3-13(14)16(21)22/h1-8,10,20H,9H2,(H,21,22)

Calculated Properties

ALogP:

2.262 lipophilicity

TPSA:

88.24 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004394

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 CMNPD: CMNPD20914

Biological Activity Data

No bioactivity data available for this compound.

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