SCS-C006640

zinnimidine

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Isoindole 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.

Download: SDF SMILES

Source Information

Pithomyces sacchari (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Didymosphaeriaceae Genus Pseudopithomyces Species Pseudopithomyces sacchari

South China Sea

DOI: 10.3390/md22040161 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

261.3 Da

Threshold ≤ 500

ALogP

2.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H19NO3

Molecular Weight:

261.3210 Da

SMILES:

COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O

InChIKey:

                        DSOITGJEUKHAJN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17)

Calculated Properties

ALogP:

2.592 lipophilicity

TPSA:

47.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006640

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

Biological Activity Data

No bioactivity data available for this compound.

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