SCS-C004279

malonganenone J

Pathway: Alkaloids Superclass: Pseudoalkaloids | Histidine alkaloids Class: Imidazole alkaloids | Purine 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

422.6 Da

Threshold ≤ 500

ALogP

6.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H38N4O

Molecular Weight:

422.6170 Da

SMILES:

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

InChIKey:

                        BHYQZFHZTSSPDK-MLAGYPMBSA-N
                        
                    

InChI:

InChI=1S/C26H38N4O/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-30-19-27-25-24(30)26(31)28-18-29(25)6/h10,12,14,16,18-19H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+

Calculated Properties

ALogP:

6.276 lipophilicity

TPSA:

52.71 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004279

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids Histidine alkaloids

NPClassifier Class:

Imidazole alkaloids Purine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22818

Biological Activity Data

No bioactivity data available for this compound.

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