SCS-C006456

2-oxo-3,10-diazabicyclo[5.3.0]deca-1(7),8-diene-6-carboxylic acid

Pathway: Alkaloids

Chemical Structure

Structure of 2-oxo-3,10-diazabicyclo[5.3.0]deca-1(7),8-diene-6-carboxylic acid

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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

Stylissa massa (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Axinellidae Genus Stylissa Species Stylissa massa

South China Sea

DOI: 10.3390/md20070454 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

194.2 Da

Threshold ≤ 500

ALogP

0.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H10N2O3

Molecular Weight:

194.1900 Da

SMILES:

O=C1NCCC(C(=O)O)c2cc[nH]c21

InChIKey:

                        BLTWWRLZLCLHLH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H10N2O3/c12-8-7-5(1-3-10-7)6(9(13)14)2-4-11-8/h1,3,6,10H,2,4H2,(H,11,12)(H,13,14)

Calculated Properties

ALogP:

0.316 lipophilicity

TPSA:

82.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006456

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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