SCS-C003544

purpuroine B

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

395.1 Da

Threshold ≤ 500

ALogP

1.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H17Br2NO3

Molecular Weight:

395.0910 Da

SMILES:

C[N+](C)(C)[C@H](CCOc1ccc(Br)cc1Br)C(=O)[O-]

InChIKey:

                        WSYAJSUDDFHTBT-LLVKDONJSA-N
                        
                    

InChI:

InChI=1S/C13H17Br2NO3/c1-16(2,3)11(13(17)18)6-7-19-12-5-4-9(14)8-10(12)15/h4-5,8,11H,6-7H2,1-3H3/t11-/m1/s1

Calculated Properties

ALogP:

1.805 lipophilicity

TPSA:

49.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003544

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22505

Biological Activity Data

No bioactivity data available for this compound.

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