SCS-C002841

brocaeloid C

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple indole 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

270.4 Da

Threshold ≤ 500

ALogP

3.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22N2O

Molecular Weight:

270.3760 Da

SMILES:

C=CC(C)(C)c1[nH]c2ccccc2c1CCNC(C)=O

InChIKey:

                        QNYYNQFTMLZVMA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H22N2O/c1-5-17(3,4)16-14(10-11-18-12(2)20)13-8-6-7-9-15(13)19-16/h5-9,19H,1,10-11H2,2-4H3,(H,18,20)

Calculated Properties

ALogP:

3.310 lipophilicity

TPSA:

44.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002841

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Simple indole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24900

Biological Activity Data

No bioactivity data available for this compound.

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