SCS-C005305
flavofungin VIII
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
652.8 Da
Threshold ≤ 500
ALogP
1.76
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:
C35H56O11
Molecular Weight:
652.8220 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@@H](O)/C=C/[C@@H]1C)C[C@H]2O
InChIKey:
HSZPYJSFSMYNDZ-UMBNYJRTSA-N
InChI:
InChI=1S/C35H56O11/c1-22(2)35-23(3)12-13-24(36)14-25(37)15-26(38)16-27(39)17-28(40)18-29(41)19-30(42)20-31-21-32(43)33(45-31)10-8-6-4-5-7-9-11-34(44)46-35/h4-13,22-33,35-43H,14-21H2,1-3H3/b6-4+,7-5+,10-8+,11-9+,13-12+/t23-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,35-/m0/s1
Calculated Properties
ALogP:
1.760 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:
12
Fsp³:
0.6857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005305
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.