SCS-C005688
aldgamycin K
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
DOI:
10.1021/acs.jnatprod.6b00200
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
716.9 Da
Threshold ≤ 500
ALogP
1.66
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H60O14
Molecular Weight:
716.8620 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@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:
AGGZTILVIJJOCM-CPTWIBRHSA-N
InChI:
InChI=1S/C36H60O14/c1-17-10-13-27(39)47-21(5)24(16-45-34-32(44-9)31(43-8)28(40)22(6)48-34)30-26(49-30)12-11-25(38)18(2)14-19(3)29(17)50-35-33(41)36(42,23(7)37)15-20(4)46-35/h10,13,17-24,26,28-35,37,40-42H,11-12,14-16H2,1-9H3/b13-10+/t17-,18+,19-,20+,21+,22+,23-,24+,26-,28+,29+,30-,31+,32+,33-,34+,35-,36-/m0/s1
Calculated Properties
ALogP:
1.664 lipophilicity
TPSA:
192.20 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
14
Rotatable Bonds:
8
Ring Count:
4
(0 aromatic)
Chiral Centers:
18
Fsp³:
0.8889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005688
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.