SCS-C002538

communol B

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple indole alkaloids

Chemical Structure

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Source Information

Penicillium commune (fungus)

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

Danzhou

DOI: 10.1002/cjoc.201100640 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.4 Da

Threshold ≤ 500

ALogP

3.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H24N2O4

Molecular Weight:

380.4440 Da

SMILES:

CC(=O)NCCc1c(Cc2c(O)c(C)cc(C(C)=O)c2O)[nH]c2ccccc12

InChIKey:

                        PJDNWZVELVSPRW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H24N2O4/c1-12-10-17(13(2)25)22(28)18(21(12)27)11-20-16(8-9-23-14(3)26)15-6-4-5-7-19(15)24-20/h4-7,10,24,27-28H,8-9,11H2,1-3H3,(H,23,26)

Calculated Properties

ALogP:

3.360 lipophilicity

TPSA:

102.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002538

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: CMNPD22129

Biological Activity Data

No bioactivity data available for this compound.

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