SCS-C004623

violaceimide D

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

303.3 Da

Threshold ≤ 500

ALogP

-0.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H17NO6S

Molecular Weight:

303.3360 Da

SMILES:

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

InChIKey:

                        BUXVSVOUZGWQRH-HTQZYQBOSA-N
                        
                    

InChI:

InChI=1S/C12H17NO6S/c1-7-4-9(14)13(11(7)16)8(12(17)19-3)5-20-6-10(15)18-2/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1

Calculated Properties

ALogP:

-0.171 lipophilicity

TPSA:

89.98 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-C004623

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: CMNPD30421

Biological Activity Data

No bioactivity data available for this compound.

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