SCS-C005310
neoantimycin A
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 antibioticus
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces antibioticus
Taishan
DOI:
10.1038/srep42180
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
489.6 Da
Threshold ≤ 500
ALogP
4.21
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H39NO7
Molecular Weight:
489.6090 Da
SMILES:
CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)O[C@@H](C)[C@@H]1OC(=O)[C@@H](C)CC
InChIKey:
REHSNQDRMFVVHM-XNXNWCFHSA-N
InChI:
InChI=1S/C27H39NO7/c1-6-8-9-13-16-21-23(35-25(30)17(3)7-2)19(5)34-27(32)22(18(4)33-26(21)31)28-24(29)20-14-11-10-12-15-20/h10-12,14-15,17-19,21-23H,6-9,13,16H2,1-5H3,(H,28,29)/t17-,18+,19-,21+,22-,23-/m0/s1
Calculated Properties
ALogP:
4.207 lipophilicity
TPSA:
108.00 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
10
Ring Count:
2
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6296 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005310
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.