SCS-C003610

dichotomocej C

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

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.

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Source Information

Aspergillus cejpii (NA)

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

Sanya

DOI: 10.3390/md15110339 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

253.3 Da

Threshold ≤ 500

ALogP

2.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H23NO3

Molecular Weight:

253.3420 Da

SMILES:

C/C=C/C=C(/C)C(=O)N[C@@H](CC(C)C)C(=O)OC

InChIKey:

                        XJNTUILYJUCJHR-WXZRDJRHSA-N
                        
                    

InChI:

InChI=1S/C14H23NO3/c1-6-7-8-11(4)13(16)15-12(9-10(2)3)14(17)18-5/h6-8,10,12H,9H2,1-5H3,(H,15,16)/b7-6+,11-8-/t12-/m0/s1

Calculated Properties

ALogP:

2.213 lipophilicity

TPSA:

55.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003610

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: CMNPD28801

Biological Activity Data

No bioactivity data available for this compound.

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