SCS-C004848
marformycin E
Pathway: Amino acids and Peptides | Polyketides
Superclass: Oligopeptides
Class: Cyclic peptides | Depsipeptides
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 drozdowiczii
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces drozdowiczii
South China Sea
DOI:
10.1016/j.tet.2014.02.007
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
859.0 Da
Threshold ≤ 500
ALogP
-0.46
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C42H66N8O11
Molecular Weight:
859.0350 Da
SMILES:
COc1ccc(C[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3C[C@H](O)CNN3C(=O)[C@@H](C(C)C)NC2=O)cc1
InChIKey:
AVKYRWJIYHSTKI-ZBPXFRMLSA-N
InChI:
InChI=1S/C42H66N8O11/c1-21(2)16-30-40(57)49(10)35(24(7)8)42(59)61-25(9)34(48-38(55)32(22(3)4)43-20-51)39(56)45-29(17-26-12-14-28(60-11)15-13-26)36(53)47-33(23(5)6)41(58)50-31(37(54)46-30)18-27(52)19-44-50/h12-15,20-25,27,29-35,44,52H,16-19H2,1-11H3,(H,43,51)(H,45,56)(H,46,54)(H,47,53)(H,48,55)/t25-,27+,29-,30+,31+,32+,33-,34+,35+/m1/s1
Calculated Properties
ALogP:
-0.456 lipophilicity
TPSA:
253.91 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
12
Rotatable Bonds:
12
Ring Count:
3
(1 aromatic)
Chiral Centers:
9
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004848
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Depsipeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.