SCS-C000583

purealidin R

Pathway: Alkaloids

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

Fascaplysinopsis reticulata (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Fascaplysinopsis Species Fascaplysinopsis reticulata

Xisha Islands

DOI: 10.1038/s41598-019-38696-3 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

382.0 Da

Threshold ≤ 500

ALogP

0.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H10Br2N2O4

Molecular Weight:

382.0080 Da

SMILES:

COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(N)=O)=NO2

InChIKey:

                        KQYZOOUJAWUDAP-WCBMZHEXSA-N
                        
                    

InChI:

InChI=1S/C10H10Br2N2O4/c1-17-7-4(11)2-10(8(15)6(7)12)3-5(9(13)16)14-18-10/h2,8,15H,3H2,1H3,(H2,13,16)/t8-,10+/m0/s1

Calculated Properties

ALogP:

0.893 lipophilicity

TPSA:

94.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000583

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

Biological Activity Data

No bioactivity data available for this compound.

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