SCS-C001371

Abyssomicin 2

Pathway: Polyketides Superclass: Macrolides Class: Spirotetronate 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

Streptomyces koyangensis SCSIO 5802 (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces koyangensis

South China Sea

DOI: 10.1186/s12934-018-0875-1 · Microbial Cell Factories

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.4 Da

Threshold ≤ 500

ALogP

1.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22O6

Molecular Weight:

346.4000 Da

SMILES:

C[C@H]1CCC(=O)C2=C3O[C@@]4(C)[C@@H](C)C[C@]3(OC2=O)[C@@H](/C=C/C1=O)[C@@H]4O

InChIKey:

                        HCCZDBLWIXYZAQ-NFUGBNBJSA-N
                        
                    

InChI:

InChI=1S/C19H22O6/c1-9-4-6-13(21)14-16-19(25-17(14)23)8-10(2)18(3,24-16)15(22)11(19)5-7-12(9)20/h5,7,9-11,15,22H,4,6,8H2,1-3H3/b7-5+/t9-,10-,11-,15-,18-,19-/m0/s1

Calculated Properties

ALogP:

1.466 lipophilicity

TPSA:

89.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001371

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Spirotetronate macrolides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antiviral	—	HIV;Gram-positive pathogens	3.0–15.0 μg/mL	10.1186/s12934-018-0875-1 Microbial Cell Factories

Back to Compounds