SCS-C004428

violaceimide B

Pathway: Amino acids and Peptides

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

333.4 Da

Threshold ≤ 500

ALogP

-0.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H19NO7S

Molecular Weight:

333.3620 Da

SMILES:

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

InChIKey:

                        UVLQZEBULZTOAT-HLTSFMKQSA-N
                        
                    

InChI:

InChI=1S/C13H19NO7S/c1-7-4-10(16)14(11(7)17)8(12(18)20-2)5-22-6-9(15)13(19)21-3/h7-9,15H,4-6H2,1-3H3/t7-,8-,9+/m1/s1

Calculated Properties

ALogP:

-0.810 lipophilicity

TPSA:

110.21 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6923 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004428

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30419

Biological Activity Data

No bioactivity data available for this compound.

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