SCS-C005239

malonganenone N

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

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Source Information

Echinogorgia pseudosassapo (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Echinogorgia Species Echinogorgia pseudosassapo

Daya Bay

DOI: 10.3390/md12020672 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

436.6 Da

Threshold ≤ 500

ALogP

5.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H36N4O2

Molecular Weight:

436.6000 Da

SMILES:

CC(C)=CC(=O)/C=C(\C)CCC/C(C)=C/CC/C(C)=C/Cn1cnc2c1c(=O)ncn2C

InChIKey:

                        APRAKITZPJIQOL-BQQOVBDFSA-N
                        
                    

InChI:

InChI=1S/C26H36N4O2/c1-19(2)15-23(31)16-22(5)12-8-10-20(3)9-7-11-21(4)13-14-30-18-27-25-24(30)26(32)28-17-29(25)6/h9,13,15-18H,7-8,10-12,14H2,1-6H3/b20-9+,21-13+,22-16+

Calculated Properties

ALogP:

5.455 lipophilicity

TPSA:

69.78 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005239

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 CMNPD: CMNPD25352

Biological Activity Data

No bioactivity data available for this compound.

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