SCS-C003576

purpuroine H

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

470.1 Da

Threshold ≤ 500

ALogP

2.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H21BrINO3

Molecular Weight:

470.1450 Da

SMILES:

COc1c(Br)cc(CCC[C@H](C(=O)[O-])[N+](C)(C)C)cc1I

InChIKey:

                        VERXBFCWOKNNEO-CYBMUJFWSA-N
                        
                    

InChI:

InChI=1S/C15H21BrINO3/c1-18(2,3)13(15(19)20)7-5-6-10-8-11(16)14(21-4)12(17)9-10/h8-9,13H,5-7H2,1-4H3/t13-/m1/s1

Calculated Properties

ALogP:

2.210 lipophilicity

TPSA:

49.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003576

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: CMNPD22511

Biological Activity Data

No bioactivity data available for this compound.

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