SCS-C004388

abyssomicin L

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

Verrucosispora sp. (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micromonosporales Family Micromonosporaceae Genus Verrucosispora Species NA

South China Sea

DOI: 10.1002/anie.201208801 · Angewandte Chemie International Edition

Drug-likeness (Lipinski Ro5)

Molecular Weight

378.4 Da

Threshold ≤ 500

ALogP

1.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26O7

Molecular Weight:

378.4210 Da

SMILES:

CO[C@@H]1[C@@H]2[C@@H](O)[C@@H]3O[C@]45/C(=C(/O)[C@H](C)C[C@H](C)C(=O)[C@@H]14)C(=O)O[C@]25C[C@H]3C

InChIKey:

                        LSUFAULIQMLCNF-VGDXQGGASA-N
                        
                    

InChI:

InChI=1S/C20H26O7/c1-7-5-8(2)14(22)12-18(24)27-19-6-9(3)16-15(23)10(19)17(25-4)11(13(7)21)20(12,19)26-16/h7-11,15-17,22-23H,5-6H2,1-4H3/b14-12+/t7-,8+,9+,10-,11-,15+,16+,17+,19+,20-/m0/s1

Calculated Properties

ALogP:

1.138 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004388

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 CMNPD: CMNPD23300

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds