SCS-C002277

deisovalerylblastmycin

Pathway: Amino acids and Peptides | Polyketides Superclass: Macrolides Class: Antimycins

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 sp. SCSIO 1635 (bacterium)

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

South China Sea · -65m · E113°44.320' N21°14.773'

Natural Product Research and Development, 2011.

Drug-likeness (Lipinski Ro5)

Molecular Weight

436.5 Da

Threshold ≤ 500

ALogP

1.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H28N2O8

Molecular Weight:

436.5000 Da

SMILES:

CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1O

InChIKey:

                        RQVHZRRXZBBXMY-ZMNIPVBYSA-N
                        
                    

InChI:

InChI=1S/C21H28N2O8/c1-4-5-7-14-17(25)12(3)31-21(29)16(11(2)30-20(14)28)23-19(27)13-8-6-9-15(18(13)26)22-10-24/h6,8-12,14,16-17,25-26H,4-5,7H2,1-3H3,(H,22,24)(H,23,27)/t11-,12+,14-,16+,17+/m1/s1

Calculated Properties

ALogP:

1.103 lipophilicity

TPSA:

151.26 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5238 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002277

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Antimycins

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
Antibacterial	—	—	weakly active against bacteria and fungi	—

Back to Compounds