SCS-C003138
deformylated antimycin a2a
Pathway: Amino acids and Peptides | Polyketides
Superclass: Macrolides
Class: Antimycins
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
Hainan Island
DOI:
10.1515/znb-2016-0145
· Zeitschrift für Naturforschung B: Journal of Chemical Sciences
Drug-likeness (Lipinski Ro5)
Molecular Weight
506.6 Da
Threshold ≤ 500
ALogP
3.10
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H38N2O8
Molecular Weight:
506.5960 Da
SMILES:
CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(N)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIKey:
IMSYIYUBXNRUQG-GNEWFCMESA-N
InChI:
InChI=1S/C26H38N2O8/c1-6-7-8-9-11-18-22(36-24(31)14(2)3)16(5)35-26(33)20(15(4)34-25(18)32)28-23(30)17-12-10-13-19(27)21(17)29/h10,12-16,18,20,22,29H,6-9,11,27H2,1-5H3,(H,28,30)/t15-,16+,18-,20+,22+/m1/s1
Calculated Properties
ALogP:
3.104 lipophilicity
TPSA:
154.25 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
9
Rotatable Bonds:
9
Ring Count:
2
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.6154 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003138
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Antimycins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.