SCS-C005308
flavofungin IX
Pathway: Polyketides
Superclass: Macrolides
Class: Polyene macrolides
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)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Zhuhai
DOI:
10.1038/s41598-017-01912-z
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
666.8 Da
Threshold ≤ 500
ALogP
2.01
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H58O11
Molecular Weight:
666.8490 Da
SMILES:
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/[C@@H]2O[C@H](C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C)[C@H](C)[C@@H](O)C[C@H]2O
InChIKey:
YBLMKYJGZVZWIK-CYTIFSALSA-N
InChI:
InChI=1S/C36H58O11/c1-22(2)36-23(3)13-14-25(37)15-26(38)16-27(39)17-28(40)18-29(41)19-30(42)20-34-24(4)31(43)21-32(44)33(46-34)11-9-7-5-6-8-10-12-35(45)47-36/h5-14,22-34,36-44H,15-21H2,1-4H3/b7-5+,8-6+,11-9+,12-10+,14-13+/t23-,24+,25-,26-,27+,28-,29+,30+,31-,32+,33-,34+,36-/m0/s1
Calculated Properties
ALogP:
2.006 lipophilicity
TPSA:
197.37 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
11
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
13
Fsp³:
0.6944 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005308
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Polyene macrolides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.