SCS-C005647
aldgamycin L
Pathway: Polyketides
Superclass: Macrolides
Class: Tylosins
Glycoside
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
Guangzhou
Drug-likeness (Lipinski Ro5)
Molecular Weight
700.9 Da
Threshold ≤ 500
ALogP
2.45
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
13
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H60O13
Molecular Weight:
700.8630 Da
SMILES:
CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/CCC(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC
InChIKey:
SGYMPZGIVAUDTN-QNYVZFFUSA-N
InChI:
InChI=1S/C36H60O13/c1-19-14-15-28(39)47-23(5)26(18-45-34-32(44-9)31(43-8)29(40)24(6)48-34)12-10-11-13-27(38)20(2)16-21(3)30(19)49-35-33(41)36(42,25(7)37)17-22(4)46-35/h10,12,14-15,19-26,29-35,37,40-42H,11,13,16-18H2,1-9H3/b12-10+,15-14+/t19-,20+,21-,22+,23+,24+,25-,26+,29+,30+,31+,32+,33-,34+,35-,36-/m0/s1
Calculated Properties
ALogP:
2.453 lipophilicity
TPSA:
179.67 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
13
Rotatable Bonds:
8
Ring Count:
3
(0 aromatic)
Chiral Centers:
16
Fsp³:
0.8333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005647
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Tylosins
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.