SCS-C003061

dysamine C

Pathway: Alkaloids

Chemical Structure

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Source Information

Dysidea fragilis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea fragilis

Hainan Island

DOI: 10.1021/np50094a033 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

457.0 Da

Threshold ≤ 500

ALogP

2.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16Cl6N2O2

Molecular Weight:

457.0120 Da

SMILES:

CC(/C=c1\c(=O)n(C)/c(=C/C(C)C(Cl)(Cl)Cl)c(=O)n1C)C(Cl)(Cl)Cl

InChIKey:

                        JNSPCDDEJLXLIO-NXZHAISVSA-N
                        
                    

InChI:

InChI=1S/C14H16Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h5-8H,1-4H3/b9-5+,10-6+

Calculated Properties

ALogP:

2.658 lipophilicity

TPSA:

44.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003061

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD6095

Biological Activity Data

No bioactivity data available for this compound.

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