SCS-C002886

purealidin T

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

761.1 Da

Threshold ≤ 500

ALogP

4.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H27Br4N3O6

Molecular Weight:

761.1000 Da

SMILES:

COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1cc(Br)c(OCCC[N+](C)(C)[O-])c(Br)c1)=NO2

InChIKey:

                        UERURZJARADPSH-JTHBVZDNSA-N
                        
                    

InChI:

InChI=1S/C23H27Br4N3O6/c1-30(2,33)7-4-8-35-19-14(24)9-13(10-15(19)25)5-6-28-22(32)17-12-23(36-29-17)11-16(26)20(34-3)18(27)21(23)31/h9-11,21,31H,4-8,12H2,1-3H3,(H,28,32)/t21-,23+/m0/s1

Calculated Properties

ALogP:

4.635 lipophilicity

TPSA:

112.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4783 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002886

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Histidine alkaloids

NPClassifier Class:

Imidazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD17975

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds