SCS-C005298
flavofungin I
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
650.9 Da
Threshold ≤ 500
ALogP
2.80
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H58O10
Molecular Weight:
650.8500 Da
SMILES:
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[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:
GBVIQYQFMPWELT-YOOCACCNSA-N
InChI:
InChI=1S/C36H58O10/c1-24(2)36-25(3)16-17-27(37)18-28(38)19-29(39)20-30(40)21-31(41)22-32(42)23-34(44)26(4)33(43)14-12-10-8-6-5-7-9-11-13-15-35(45)46-36/h5-13,15-17,24-34,36-44H,14,18-23H2,1-4H3/b7-5+,8-6+,11-9+,12-10+,15-13+,17-16+/t25-,26-,27-,28-,29+,30-,31+,32+,33-,34+,36-/m0/s1
Calculated Properties
ALogP:
2.795 lipophilicity
TPSA:
188.14 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
10
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.6389 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005298
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.