SCS-C004792
desotamide C
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/np500399v
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
728.8 Da
Threshold ≤ 500
ALogP
-0.60
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C35H52N8O9
Molecular Weight:
728.8480 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](CC(=O)c2ccccc2NC=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIKey:
XENNYMYVTODMIJ-KDFWMOTESA-N
InChI:
InChI=1S/C35H52N8O9/c1-7-20(6)30-35(52)42-26(15-28(36)46)31(48)37-16-29(47)39-25(14-27(45)21-10-8-9-11-22(21)38-17-44)33(50)40-23(12-18(2)3)32(49)41-24(13-19(4)5)34(51)43-30/h8-11,17-20,23-26,30H,7,12-16H2,1-6H3,(H2,36,46)(H,37,48)(H,38,44)(H,39,47)(H,40,50)(H,41,49)(H,42,52)(H,43,51)/t20-,23+,24-,25+,26+,30+/m1/s1
Calculated Properties
ALogP:
-0.605 lipophilicity
TPSA:
263.86 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
9
Rotatable Bonds:
13
Ring Count:
2
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004792
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.