SCS-C002520

malonganenone D

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

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Source Information

Melitodes squarnata (Melitodes squarnata)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Melitodes Species Melitodes squarnata

Sanya

Chemical Constituents of South China Sea Gorgonian Melitodes squarnata Nutting.

Drug-likeness (Lipinski Ro5)

Molecular Weight

438.3 Da

Threshold ≤ 500

ALogP

5.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H38N4O2

Molecular Weight:

438.3000 Da

SMILES:

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

InChIKey:

                        YFUQCEYIDJYEII-BQQOVBDFSA-N
                        
                    

InChI:

InChI=1S/C26H38N4O2/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/h9,13,16-19H,7-8,10-12,14-15H2,1-6H3/b20-9+,21-13+,22-16+

Calculated Properties

ALogP:

5.535 lipophilicity

TPSA:

69.78 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.5385 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002520

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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