SCS-C003043

purealidin U

Pathway: Alkaloids

Chemical Structure

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Source Information

Pseudoceratina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Pseudoceratinidae Genus Pseudoceratina Species NA

Hainan Island

DOI: 10.1002/cbdv.200890118 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

760.1 Da

Threshold ≤ 500

ALogP

4.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H30Br4N3O5+

Molecular Weight:

760.1360 Da

SMILES:

COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CC[N+](C)(C)C)cc1Br)=NO2

InChIKey:

                        VEDYDCILGPEVAY-LADGPHEKSA-O
                        
                    

InChI:

InChI=1S/C24H29Br4N3O5/c1-31(2,3)8-6-14-10-15(25)20(16(26)11-14)35-9-5-7-29-23(33)18-13-24(36-30-18)12-17(27)21(34-4)19(28)22(24)32/h10-12,22,32H,5-9,13H2,1-4H3/p+1/t22-,24+/m0/s1

Calculated Properties

ALogP:

4.767 lipophilicity

TPSA:

89.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003043

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD17976

Biological Activity Data

No bioactivity data available for this compound.

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