SCS-C002567

emerimidine A

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Isoindole alkaloids

Chemical Structure

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Source Information

Emericella sp. (NA)

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

Haikou

DOI: 10.1016/j.phytochem.2011.04.014 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

209.2 Da

Threshold ≤ 500

ALogP

0.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H11NO4

Molecular Weight:

209.2010 Da

SMILES:

COc1cc2c(c(O)c1OC)CNC2=O

InChIKey:

                        WPPQGGXKHNJQJP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H11NO4/c1-14-7-3-5-6(4-11-10(5)13)8(12)9(7)15-2/h3,12H,4H2,1-2H3,(H,11,13)

Calculated Properties

ALogP:

0.653 lipophilicity

TPSA:

67.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002567

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Isoindole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20976

Biological Activity Data

No bioactivity data available for this compound.

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