SCS-C000577

3'-deimino-3''-oxoaplysinopsin

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

Structure of 3'-deimino-3''-oxoaplysinopsin

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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

Fascaplysinopsis reticulata (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Fascaplysinopsis Species Fascaplysinopsis reticulata

Xisha Islands

DOI: 10.1038/s41598-019-38696-3 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

255.3 Da

Threshold ≤ 500

ALogP

2.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H13N3O2

Molecular Weight:

255.2770 Da

SMILES:

CN1C(=O)/C(=C\c2c[nH]c3ccccc23)N(C)C1=O

InChIKey:

                        WUQMPTDEQHJERM-KPKJPENVSA-N
                        
                    

InChI:

InChI=1S/C14H13N3O2/c1-16-12(13(18)17(2)14(16)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-8,15H,1-2H3/b12-7+

Calculated Properties

ALogP:

2.033 lipophilicity

TPSA:

56.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000577

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Histidine alkaloids

NPClassifier Class:

Imidazole 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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