SCS-C003658

purpuroine J

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple indole alkaloids

Chemical Structure

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Source Information

Iotrochota purpurea (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Poecilosclerida Family Iotrochotidae Genus Iotrochota Species Iotrochota purpurea

Sanya

DOI: 10.1016/j.bmc.2012.10.014 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

340.2 Da

Threshold ≤ 500

ALogP

2.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20BrN2O2+

Molecular Weight:

340.2410 Da

SMILES:

COC(=O)[C@@H](Cc1c[nH]c2cc(Br)ccc12)[N+](C)(C)C

InChIKey:

                        CJORGUPKZKIZDK-CQSZACIVSA-N
                        
                    

InChI:

InChI=1S/C15H20BrN2O2/c1-18(2,3)14(15(19)20-4)7-10-9-17-13-8-11(16)5-6-12(10)13/h5-6,8-9,14,17H,7H2,1-4H3/q+1/t14-/m1/s1

Calculated Properties

ALogP:

2.721 lipophilicity

TPSA:

42.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003658

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Simple indole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22513

Biological Activity Data

No bioactivity data available for this compound.

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