SCS-C004949
desotamide G
Pathway: Amino acids and Peptides
Superclass: Oligopeptides
Class: Cyclic peptides
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.
Source Information
Streptomyces scopuliridis SCSIO ZJ46
(NA)
Original source name: Streptomyces scopuliridis|Streptomyces scopuliridis SCSIO ZJ46
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces scopuliridis
South China Sea
DOI:
10.1021/acs.jnatprod.5b00009
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
697.8 Da
Threshold ≤ 500
ALogP
0.88
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C35H51N7O8
Molecular Weight:
697.8340 Da
SMILES:
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O
InChIKey:
VMRPRIQRJBAXNW-DTWKRICWSA-N
InChI:
InChI=1S/C35H51N7O8/c1-7-20(6)30-35(50)41-27(15-29(44)45)31(46)37-17-28(43)38-26(14-21-16-36-23-11-9-8-10-22(21)23)33(48)39-24(12-18(2)3)32(47)40-25(13-19(4)5)34(49)42-30/h8-11,16,18-20,24-27,30,36H,7,12-15,17H2,1-6H3,(H,37,46)(H,38,43)(H,39,48)(H,40,47)(H,41,50)(H,42,49)(H,44,45)/t20-,24+,25-,26+,27+,30+/m1/s1
Calculated Properties
ALogP:
0.877 lipophilicity
TPSA:
227.69 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
7
Rotatable Bonds:
10
Ring Count:
3
(2 aromatic)
Chiral Centers:
6
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004949
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.