SCS-C005684
aldgamycin M
Pathway: Polyketides
Superclass: Macrolides
Class: Tylosins
Glycoside
Chemical Structure
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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
726.9 Da
Threshold ≤ 500
ALogP
3.64
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C37H58O14
Molecular Weight:
726.8570 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@@]4(OC(=O)O[C@H]4C)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC
InChIKey:
IJELZOHTNRSVIA-BLTGTOLBSA-N
InChI:
InChI=1S/C37H58O14/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)50-35-33(41)37(17-22(4)46-35)25(7)49-36(42)51-37/h10,12,14-15,19-26,29-35,40-41H,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-,37-/m0/s1
Calculated Properties
ALogP:
3.635 lipophilicity
TPSA:
174.74 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
14
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
16
Fsp³:
0.8108 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005684
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.