SCS-C008171

sannanine

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthoquinones

Chemical Structure

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Source Information

Saccharopolyspora erythraea (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1021/acs.orglett.4c04491 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

216.2 Da

Threshold ≤ 500

ALogP

1.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H12N2O2

Molecular Weight:

216.2400 Da

SMILES:

CNC1=CC(=O)c2nc(C)c(C)cc2C1=O

InChIKey:

                        ZQVMDACWBLUMQX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H12N2O2/c1-6-4-8-11(14-7(6)2)10(15)5-9(13-3)12(8)16/h4-5,13H,1-3H3

Calculated Properties

ALogP:

1.181 lipophilicity

TPSA:

59.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008171

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthoquinones

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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