SCS-C003560

neosartin C

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinazoline alkaloids

Chemical Structure

Loading 3D structure...

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

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

430.5 Da

Threshold ≤ 500

ALogP

1.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H22N4O4

Molecular Weight:

430.4640 Da

SMILES:

CC(C)[C@@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@H](n4cnc5ccccc5c4=O)C(=O)N1[C@@H]23

InChIKey:

                        NBKVRNRJWWLJKF-PLXZFBFJSA-N
                        
                    

InChI:

InChI=1S/C24H22N4O4/c1-13(2)19-22(31)27-17-10-6-4-8-15(17)24(32)11-18(21(30)28(19)23(24)27)26-12-25-16-9-5-3-7-14(16)20(26)29/h3-10,12-13,18-19,23,32H,11H2,1-2H3/t18-,19+,23+,24+/m0/s1

Calculated Properties

ALogP:

1.769 lipophilicity

TPSA:

95.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (3 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003560

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24558

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds