SCS-C004990
desotamide D
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
700.8 Da
Threshold ≤ 500
ALogP
-0.59
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:
C34H52N8O8
Molecular Weight:
700.8380 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)c2ccccc2N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIKey:
LZYIIJVZWQGRJH-CBHSLMNUSA-N
InChI:
InChI=1S/C34H52N8O8/c1-7-19(6)29-34(50)41-25(15-27(36)44)30(46)37-16-28(45)38-24(14-26(43)20-10-8-9-11-21(20)35)32(48)39-22(12-17(2)3)31(47)40-23(13-18(4)5)33(49)42-29/h8-11,17-19,22-25,29H,7,12-16,35H2,1-6H3,(H2,36,44)(H,37,46)(H,38,45)(H,39,48)(H,40,47)(H,41,50)(H,42,49)/t19-,22+,23-,24+,25+,29+/m1/s1
Calculated Properties
ALogP:
-0.591 lipophilicity
TPSA:
260.78 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
9
Rotatable Bonds:
11
Ring Count:
2
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.5882 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004990
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.