SCS-C004484

violaceimide A

Pathway: Amino acids and Peptides

Chemical Structure

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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

319.3 Da

Threshold ≤ 500

ALogP

-0.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H17NO7S

Molecular Weight:

319.3350 Da

SMILES:

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

InChIKey:

                        KMOGJXSUBZHITP-PRJMDXOYSA-N
                        
                    

InChI:

InChI=1S/C12H17NO7S/c1-6-3-9(15)13(10(6)16)7(12(19)20-2)4-21-5-8(14)11(17)18/h6-8,14H,3-5H2,1-2H3,(H,17,18)/t6-,7-,8+/m1/s1

Calculated Properties

ALogP:

-0.898 lipophilicity

TPSA:

121.21 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004484

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: CMNPD30418

Biological Activity Data

No bioactivity data available for this compound.

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