SCS-C008413
nigericin sodium salt
Pathway: Polyketides
Superclass: Polyethers
Class: Polyether ionophores
Glycoside
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 sp.
(bacterium)
Original source name: Streptomyces sp. SCSIO 1934
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
South China Sea
· 200 m
· E111°26.118', N18°34.363'
Year: 2011
Drug-likeness (Lipinski Ro5)
Molecular Weight
747.0 Da
Threshold ≤ 500
ALogP
1.37
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C40H67NaO11
Molecular Weight:
746.9550 Da
SMILES:
CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)[O-])O2)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C.[Na+]
InChIKey:
MOYOTUKECQMGHE-PDEFJWSRSA-M
InChI:
InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/q;+1/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+;/m0./s1
Calculated Properties
ALogP:
1.375 lipophilicity
TPSA:
145.20 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
11
Rotatable Bonds:
9
Ring Count:
6
(0 aromatic)
Chiral Centers:
19
Fsp³:
0.9750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008413
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polyethers
NPClassifier Class:
Polyether ionophores
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.