SCS-C003552

purpuroine D

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

521.0 Da

Threshold ≤ 500

ALogP

2.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C13H16Br2INO3

Molecular Weight:

520.9870 Da

SMILES:

C[N+](C)(C)[C@H](CCOc1c(Br)cc(Br)cc1I)C(=O)[O-]

InChIKey:

                        RVCDCTOZQNXIPD-LLVKDONJSA-N
                        
                    

InChI:

InChI=1S/C13H16Br2INO3/c1-17(2,3)11(13(18)19)4-5-20-12-9(15)6-8(14)7-10(12)16/h6-7,11H,4-5H2,1-3H3/t11-/m1/s1

Calculated Properties

ALogP:

2.410 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-C003552

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: CMNPD22507

Biological Activity Data

No bioactivity data available for this compound.

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