SCS-C004557

violaceimide E

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

414.4 Da

Threshold ≤ 500

ALogP

-0.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22N2O8S

Molecular Weight:

414.4360 Da

SMILES:

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

InChIKey:

                        VJOOTKQXKLOCLI-JLMZIUSGSA-N
                        
                    

InChI:

InChI=1S/C17H22N2O8S/c1-8-5-11(20)18(13(8)22)10(16(24)26-3)7-28-15(17(25)27-4)19-12(21)6-9(2)14(19)23/h8-10,15H,5-7H2,1-4H3/t8-,9-,10-,15-/m1/s1

Calculated Properties

ALogP:

-0.450 lipophilicity

TPSA:

127.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6471 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004557

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: CMNPD30422

Biological Activity Data

No bioactivity data available for this compound.

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