SCS-C000239

11-methylneoechinulin E

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids Class: Indole diketopiperazine alkaloids (L-Trp, L-Ala)

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Aspergillus sp. (coral-derived fungus)

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

South China Sea

DOI: 10.1002/cbdv.202000106 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

337.4 Da

Threshold ≤ 500

ALogP

2.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H19N3O3

Molecular Weight:

337.4000 Da

SMILES:

C=CC(C)(C)C1=Nc2ccccc2C1=Cc1[nH]c(=O)c(=O)n(C)c1O

InChIKey:

                        WLXACXSMYVRXAQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H19N3O3/c1-5-19(2,3)15-12(11-8-6-7-9-13(11)20-15)10-14-17(24)22(4)18(25)16(23)21-14/h5-10,24H,1H2,2-4H3,(H,21,23)

Calculated Properties

ALogP:

2.618 lipophilicity

TPSA:

87.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2105 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000239

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Indole diketopiperazine alkaloids (L-Trp, L-Ala)

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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