SCS-C004771

5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-10-carboxylic acid

Pathway: Alkaloids

Chemical Structure

Structure of 5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-10-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

Subergorgia suberosa (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Subergorgia Species Subergorgia suberosa

South China Sea

DOI: 10.1248/cpb.56.993 · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.2 Da

Threshold ≤ 500

ALogP

-1.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H8N4O4

Molecular Weight:

236.1870 Da

SMILES:

O=C(O)C1Cn2cnc3c(=O)[nH]c(=O)n(c32)C1

InChIKey:

                        BLDDOUKBZZZLCG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H8N4O4/c14-6-5-7-12(3-10-5)1-4(8(15)16)2-13(7)9(17)11-6/h3-4H,1-2H2,(H,15,16)(H,11,14,17)

Calculated Properties

ALogP:

-1.399 lipophilicity

TPSA:

109.98 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004771

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 CMNPD: CMNPD18152

Biological Activity Data

No bioactivity data available for this compound.

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