SCS-C004235

malonganenone I

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

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Source Information

Euplexaura robusta (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Euplexauridae Genus Euplexaura Species Euplexaura robusta

Weizhou Island

DOI: 10.1002/cbdv.201100374 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

438.6 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:

438.6160 Da

SMILES:

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

InChIKey:

                        CGWOILKMTWPLES-UMQIYAQUSA-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/h9,12-13,17-19H,7-8,10-11,14-16H2,1-6H3/b20-9+,21-13+,22-12-

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-C004235

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: CMNPD22817

Biological Activity Data

No bioactivity data available for this compound.

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