SCS-C003556

macrolactin V

Pathway: Polyketides Superclass: Macrolides Class: Polyene macrolides

Chemical Structure

Loading 3D structure...

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

Bacillus amyloliquefaciens (NA)

Kingdom Bacillati Phylum Bacillota Class Bacilli Order Caryophanales Family Bacillaceae Genus Bacillus Species Bacillus amyloliquefaciens

Sanya

DOI: 10.1038/ja.2010.7 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

418.5 Da

Threshold ≤ 500

ALogP

2.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H34O6

Molecular Weight:

418.5300 Da

SMILES:

C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)[C@H](O)/C=C\C=C\[C@H](O)C/C=C/C=C\C(=O)O1

InChIKey:

                        NRAXHZVAYZPXKQ-GUKWSZGJSA-N
                        
                    

InChI:

InChI=1S/C24H34O6/c1-19-12-6-3-2-4-7-15-21(26)18-23(28)22(27)16-11-10-14-20(25)13-8-5-9-17-24(29)30-19/h2,4-5,7-11,14-17,19-23,25-28H,3,6,12-13,18H2,1H3/b4-2+,8-5+,14-10+,15-7+,16-11-,17-9-/t19-,20-,21+,22-,23-/m1/s1

Calculated Properties

ALogP:

2.663 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.4583 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003556

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Polyene macrolides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19654

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds