SCS-C003841

streptomycindole

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

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

Streptomyces sp. (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

Sanya Bay

DOI: 10.1002/hlca.201100104 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

314.4 Da

Threshold ≤ 500

ALogP

3.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H22N2O3

Molecular Weight:

314.3850 Da

SMILES:

CC/C(C)=C/CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

InChIKey:

                        ATGGIXUEYOJHSA-RCLKMUNOSA-N
                        
                    

InChI:

InChI=1S/C18H22N2O3/c1-3-12(2)8-9-17(21)20-16(18(22)23)10-13-11-19-15-7-5-4-6-14(13)15/h4-8,11,16,19H,3,9-10H2,1-2H3,(H,20,21)(H,22,23)/b12-8+/t16-/m0/s1

Calculated Properties

ALogP:

3.026 lipophilicity

TPSA:

82.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003841

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: CMNPD20762

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds