SCS-C007279
bafilomycin D
Pathway: Polyketides
Superclass: Macrolides
Class: Bafilomycins
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. HNA39
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Offshore Hainan Island
· 19.95 N, 110.58 E
DOI:
10.1016/j.margen.2023.101033
· Marine Genomics
Drug-likeness (Lipinski Ro5)
Molecular Weight
604.8 Da
Threshold ≤ 500
ALogP
5.34
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C35H56O8
Molecular Weight:
604.8250 Da
SMILES:
CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O
InChIKey:
ZKOTUWJMGBWBEO-DTOYTSOJSA-N
InChI:
InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/b14-12+,16-15+,21-13+,22-18+,30-19-/t23-,24-,25+,26+,27-,29-,31+,32-,33-,34+/m0/s1
Calculated Properties
ALogP:
5.340 lipophilicity
TPSA:
122.52 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
8
Rotatable Bonds:
10
Ring Count:
1
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.6571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007279
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Bafilomycins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.