SCS-C004750

violaceimide C

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

Chemical Structure

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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

Aspergillus violaceus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus violaceus

South China Sea

DOI: 10.1039/c8ra06854b · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

289.3 Da

Threshold ≤ 500

ALogP

-0.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H15NO6S

Molecular Weight:

289.3090 Da

SMILES:

COC(=O)[C@@H](CSCC(=O)O)N1C(=O)C[C@@H](C)C1=O

InChIKey:

                        XGOZKMUGJUCPHS-RNFRBKRXSA-N
                        
                    

InChI:

InChI=1S/C11H15NO6S/c1-6-3-8(13)12(10(6)16)7(11(17)18-2)4-19-5-9(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)/t6-,7-/m1/s1

Calculated Properties

ALogP:

-0.259 lipophilicity

TPSA:

100.98 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004750

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: CMNPD30420

Biological Activity Data

No bioactivity data available for this compound.

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