SCS-C005311

neoantimycin B

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

Chemical Structure

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Source Information

Streptomyces antibioticus (NA)

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

Taishan

DOI: 10.1038/srep42180 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

475.6 Da

Threshold ≤ 500

ALogP

3.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H37NO7

Molecular Weight:

475.5820 Da

SMILES:

CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C

InChIKey:

                        SSQVYIIIOZZEAD-UXJHKWJQSA-N
                        
                    

InChI:

InChI=1S/C26H37NO7/c1-6-7-8-12-15-20-22(34-24(29)16(2)3)18(5)33-26(31)21(17(4)32-25(20)30)27-23(28)19-13-10-9-11-14-19/h9-11,13-14,16-18,20-22H,6-8,12,15H2,1-5H3,(H,27,28)/t17-,18+,20-,21+,22+/m1/s1

Calculated Properties

ALogP:

3.816 lipophilicity

TPSA:

108.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005311

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 CMNPD: CMNPD28447

Biological Activity Data

No bioactivity data available for this compound.

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