SCS-C003083

brocaeloid B

Pathway: Alkaloids Superclass: Peptide alkaloids Class: Simple amide alkaloids

Chemical Structure

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Source Information

Penicillium brocae (NA)

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

Hainan Island

DOI: 10.1002/ejoc.201400067 · European Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.4 Da

Threshold ≤ 500

ALogP

2.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22N2O3

Molecular Weight:

302.3740 Da

SMILES:

C=CC(C)(C)C(=O)Nc1ccccc1C(=O)CCNC(C)=O

InChIKey:

                        FROOGKVRWMYTPK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H22N2O3/c1-5-17(3,4)16(22)19-14-9-7-6-8-13(14)15(21)10-11-18-12(2)20/h5-9H,1,10-11H2,2-4H3,(H,18,20)(H,19,22)

Calculated Properties

ALogP:

2.546 lipophilicity

TPSA:

75.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003083

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Simple amide alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24899

Biological Activity Data

No bioactivity data available for this compound.

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