SCS-C004984

pelopurin B

Pathway: Alkaloids Superclass: Lysine alkaloids Class: Indolizidine alkaloids

Chemical Structure

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Source Information

Pelomonas puraquae (B-2)

Kingdom Pseudomonadati Phylum Pseudomonadota Class Betaproteobacteria Order Burkholderiales Family Sphaerotilaceae Genus Pelomonas Species Pelomonas puraquae

South China Sea

DOI: 10.1080/14786419.2014.891591 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

226.2 Da

Threshold ≤ 500

ALogP

-1.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14N2O4

Molecular Weight:

226.2320 Da

SMILES:

O=C1N2CCC[C@]2(O)C(=O)N2CCC[C@]12O

InChIKey:

                        PGWYJRAHWPKIEV-UWVGGRQHSA-N
                        
                    

InChI:

InChI=1S/C10H14N2O4/c13-7-9(15)3-1-5-11(9)8(14)10(16)4-2-6-12(7)10/h15-16H,1-6H2/t9-,10-/m0/s1

Calculated Properties

ALogP:

-1.378 lipophilicity

TPSA:

81.08 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004984

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Lysine alkaloids

NPClassifier Class:

Indolizidine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24417

Biological Activity Data

No bioactivity data available for this compound.

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