SCS-C003731

neosartin B

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids | Tryptophan alkaloids

Chemical Structure

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Source Information

Neosartorya pseudofischeri (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Neosartorya Species Neosartorya pseudofischeri

Sanya

DOI: 10.3390/md12115657 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

274.3 Da

Threshold ≤ 500

ALogP

0.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14N2O4

Molecular Weight:

274.2760 Da

SMILES:

COC1(CO)C(=O)n2c(cc3ccccc32)C(=O)N1C

InChIKey:

                        DFCDASXHYAJPIW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H14N2O4/c1-15-12(18)11-7-9-5-3-4-6-10(9)16(11)13(19)14(15,8-17)20-2/h3-7,17H,8H2,1-2H3

Calculated Properties

ALogP:

0.702 lipophilicity

TPSA:

71.77 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003731

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids Tryptophan alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24557

Biological Activity Data

No bioactivity data available for this compound.

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