SCS-C003220

callyspongidipeptide A

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

Chemical Structure

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Download: SDF SMILES

Source Information

Callyspongia sp. (NA)

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

Hainan Island

DOI: 10.1002/hlca.200800422 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

226.3 Da

Threshold ≤ 500

ALogP

0.62

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:

CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1O

InChIKey:

                        XHPIZUVXDKQZCG-HRDYMLBCSA-N
                        
                    

InChI:

InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3/t7-,8+,9-/m1/s1

Calculated Properties

ALogP:

0.624 lipophilicity

TPSA:

60.85 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-C003220

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: CMNPD19069

Biological Activity Data

No bioactivity data available for this compound.

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