SCS-C005677
aldgamycin J
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
732.9 Da
Threshold ≤ 500
ALogP
0.78
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
15
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H60O15
Molecular Weight:
732.8610 Da
SMILES:
CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2[C@@H]3O[C@H]3CCC(=O)[C@@](C)(O)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:
BJQCORCDYPATKL-JTVPIPBQSA-N
InChI:
InChI=1S/C36H60O15/c1-17-10-13-26(39)48-20(4)23(16-46-33-31(45-9)30(44-8)27(40)21(5)49-33)29-24(50-29)11-12-25(38)35(7,42)14-18(2)28(17)51-34-32(41)36(43,22(6)37)15-19(3)47-34/h10,13,17-24,27-34,37,40-43H,11-12,14-16H2,1-9H3/b13-10+/t17-,18-,19+,20+,21+,22-,23+,24-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-/m0/s1
Calculated Properties
ALogP:
0.779 lipophilicity
TPSA:
212.43 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
15
Rotatable Bonds:
8
Ring Count:
4
(0 aromatic)
Chiral Centers:
18
Fsp³:
0.8889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005677
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.