SCS-C003726

purpuroine I

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

456.1 Da

Threshold ≤ 500

ALogP

1.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H19BrINO3

Molecular Weight:

456.1180 Da

SMILES:

C[N+](C)(C)[C@H](CCCc1cc(Br)c(O)c(I)c1)C(=O)[O-]

InChIKey:

                        AQSYAQWEYRSKMB-GFCCVEGCSA-N
                        
                    

InChI:

InChI=1S/C14H19BrINO3/c1-17(2,3)12(14(19)20)6-4-5-9-7-10(15)13(18)11(16)8-9/h7-8,12H,4-6H2,1-3H3,(H-,18,19,20)/t12-/m1/s1

Calculated Properties

ALogP:

1.907 lipophilicity

TPSA:

60.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003726

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: CMNPD22512

Biological Activity Data

No bioactivity data available for this compound.

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