SCS-C007118
3-((3R,6R,9S,12R,15S,18S,21S,25R)-25-((10S)-10,11-dimethyldodecyl)-9-(2-methoxy-2-oxoethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl)propanoic acid
Pathway: Amino acids and Peptides | Polyketides
Superclass: Oligopeptides
Class: Cyclic peptides | Depsipeptides | Lipopeptides
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
Limimaricola sp. SCSIO 53532
(NA)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Alphaproteobacteria
Order
Rhodobacterales
Family
Paracoccaceae
Genus
Limimaricola
Species
Limimaricola sp.
South China Sea
· 2437 m
DOI:
10.1016/j.bioorg.2021.105589
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
1078.4 Da
Threshold ≤ 500
ALogP
5.77
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
4 violations (MW, ALogP, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C56H99N7O13
Molecular Weight:
1078.4440 Da
SMILES:
COC(=O)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@@H](CCCCCCCCC[C@H](C)C(C)C)OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey:
BINKMGLNELMFCS-TUBRGYKJSA-N
InChI:
InChI=1S/C56H99N7O13/c1-32(2)26-41-51(69)60-43(28-34(5)6)54(72)63-49(37(11)12)55(73)61-44(31-48(67)75-14)53(71)59-42(27-33(3)4)52(70)62-45(29-35(7)8)56(74)76-39(23-21-19-17-15-16-18-20-22-38(13)36(9)10)30-46(64)57-40(50(68)58-41)24-25-47(65)66/h32-45,49H,15-31H2,1-14H3,(H,57,64)(H,58,68)(H,59,71)(H,60,69)(H,61,73)(H,62,70)(H,63,72)(H,65,66)/t38-,39+,40-,41-,42+,43-,44-,45+,49+/m0/s1
Calculated Properties
ALogP:
5.767 lipophilicity
TPSA:
293.60 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
12
Rotatable Bonds:
25
Ring Count:
1
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8214 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007118
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Depsipeptides
Lipopeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.