SCS-C001372

Abyssomicin 4

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

364.4 Da

Threshold ≤ 500

ALogP

0.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O7

Molecular Weight:

364.4000 Da

SMILES:

C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@@H](C)C[C@]3(OC2=O)[C@@H]([C@H](O)CC1=O)[C@@H]4O

InChIKey:

                        ZKEUCRCOSHYEPI-DDODTQTESA-N
                        
                    

InChI:

InChI=1S/C19H24O7/c1-8-4-5-10(20)13-16-19(26-17(13)24)7-9(2)18(3,25-16)15(23)14(19)12(22)6-11(8)21/h8-9,12,14-15,22-23H,4-7H2,1-3H3/t8-,9+,12-,14+,15+,18+,19+/m1/s1

Calculated Properties

ALogP:

0.661 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7368 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001372

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

No bioactivity data available for this compound.

Back to Compounds