SCS-C005650
aldgamycin O
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
714.8 Da
Threshold ≤ 500
ALogP
1.34
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H58O14
Molecular Weight:
714.8460 Da
SMILES:
CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/C=C/C(=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:
LCBAETZENJVODC-KDQRDKCOSA-N
InChI:
InChI=1S/C36H58O14/c1-19-14-15-27(39)48-22(4)25(18-46-33-31(45-9)30(44-8)28(40)23(5)49-33)12-10-11-13-26(38)35(7,42)16-20(2)29(19)50-34-32(41)36(43,24(6)37)17-21(3)47-34/h10-15,19-25,28-34,37,40-43H,16-18H2,1-9H3/b12-10+,13-11+,15-14+/t19-,20-,21+,22+,23+,24-,25+,28+,29+,30+,31+,32-,33+,34-,35-,36-/m0/s1
Calculated Properties
ALogP:
1.344 lipophilicity
TPSA:
199.90 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
14
Rotatable Bonds:
8
Ring Count:
3
(0 aromatic)
Chiral Centers:
16
Fsp³:
0.7778 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005650
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.