SCS-C004897

somalimycin

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

Chemical Structure

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Source Information

Streptomyces somaliensis (NA)

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

South China Sea

DOI: 10.3390/md15060153 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

436.5 Da

Threshold ≤ 500

ALogP

1.15

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:

436.4610 Da

SMILES:

CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@@H]1C

InChIKey:

                        WHRRCTVCKVGFOK-IXNOIGBVSA-N
                        
                    

InChI:

InChI=1S/C21H28N2O8/c1-9(2)19(26)31-17-10(3)20(27)29-11(4)15(21(28)30-12(17)5)23-18(25)13-7-6-8-14(22)16(13)24/h6-12,15,17,24H,22H2,1-5H3,(H,23,25)/t10-,11-,12+,15+,17-/m1/s1

Calculated Properties

ALogP:

1.154 lipophilicity

TPSA:

154.25 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-C004897

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: CMNPD28505

Biological Activity Data

No bioactivity data available for this compound.

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