SCS-C007873
efomycine M
Pathway: Polyketides
Superclass: Macrolides
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 malaysiensis
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces malaysiensis
South China Sea
DOI:
10.1021/acs.jnatprod.1c00297
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
729.0 Da
Threshold ≤ 500
ALogP
5.65
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C42H64O10
Molecular Weight:
728.9640 Da
SMILES:
CC[C@@H](/C=C/C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](CC)[C@@H](C)O)OC(=O)/C=C/C=C/[C@@H]1C)[C@@H](C)O
InChIKey:
JVUXDWXWTYQXKG-ZAOPXIOWSA-N
InChI:
InChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13+,18-14+,19-16+,20-15+,23-21+,24-22+/t25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,39-,40-,41-,42-/m0/s1
Calculated Properties
ALogP:
5.651 lipophilicity
TPSA:
167.66 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
10
Rotatable Bonds:
16
Ring Count:
1
(0 aromatic)
Chiral Centers:
14
Fsp³:
0.6190 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007873
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.