SCS-C002885

dysamine B

Pathway: Alkaloids | Amino acids and Peptides

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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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

392.2 Da

Threshold ≤ 500

ALogP

3.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22Cl4N2O2

Molecular Weight:

392.1540 Da

SMILES:

C[C@H](CC1C(=O)N(C)C(C[C@H](C)C(Cl)Cl)C(=O)N1C)C(Cl)Cl

InChIKey:

                        VRQZGAPBWYEDHZ-BQKDNTBBSA-N
                        
                    

InChI:

InChI=1S/C14H22Cl4N2O2/c1-7(11(15)16)5-9-13(21)20(4)10(14(22)19(9)3)6-8(2)12(17)18/h7-12H,5-6H2,1-4H3/t7-,8+,9?,10?

Calculated Properties

ALogP:

3.314 lipophilicity

TPSA:

40.62 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002885

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

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: CMNPD6094

Biological Activity Data

No bioactivity data available for this compound.

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