SCS-C003042

cyclo-(6-hydroxy-Pro-Ile)

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Dipeptides

Chemical Structure

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Source Information

Callyspongia sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Callyspongiidae Genus Callyspongia Species NA

Hainan Island

DOI: 10.1080/14786419.2014.903397 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

226.3 Da

Threshold ≤ 500

ALogP

-0.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18N2O3

Molecular Weight:

226.2760 Da

SMILES:

CCC(C)[C@@H]1NC(=O)[C@]2(O)CCCN2C1=O

InChIKey:

                        JQIOBJUVYWKCSU-CUROVOOSSA-N
                        
                    

InChI:

InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15)/t7?,8-,11+/m0/s1

Calculated Properties

ALogP:

-0.158 lipophilicity

TPSA:

69.64 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003042

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27945

Biological Activity Data

No bioactivity data available for this compound.

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