SCS-C005297
flavofungin V
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
680.9 Da
Threshold ≤ 500
ALogP
2.40
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:
C37H60O11
Molecular Weight:
680.8760 Da
SMILES:
CCC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/[C@H]2O[C@@H](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
InChIKey:
MKGYRUWTMXQYOR-LEHLEITESA-N
InChI:
InChI=1S/C37H60O11/c1-5-23(2)37-24(3)14-15-26(38)16-27(39)17-28(40)18-29(41)19-30(42)20-31(43)21-32(44)25(4)35-22-33(45)34(47-35)12-10-8-6-7-9-11-13-36(46)48-37/h6-15,23-35,37-45H,5,16-22H2,1-4H3/b8-6+,9-7+,12-10+,13-11+,15-14+/t23?,24-,25+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35-,37-/m0/s1
Calculated Properties
ALogP:
2.396 lipophilicity
TPSA:
197.37 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
11
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
14
Fsp³:
0.7027 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005297
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.