SCS-C003082
2-(furan-2-yl)-6-(2S,3S,4-trihydroxybutyl)pyrazine
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Tetramate alkaloids | Peptide alkaloids
Class: Pyrazine and Piperazine alkaloids
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
Jishengella endophytica
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micromonosporales
Family
Micromonosporaceae
Genus
Jishengella
Species
Jishengella endophytica
Hainan Island
DOI:
10.3390/md12010477
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
-0.01
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H14N2O4
Molecular Weight:
250.2540 Da
SMILES:
OC[C@H](O)[C@@H](O)Cc1cncc(-c2ccco2)n1
InChIKey:
WXTWEWUEEGJPHB-QWRGUYRKSA-N
InChI:
InChI=1S/C12H14N2O4/c15-7-11(17)10(16)4-8-5-13-6-9(14-8)12-2-1-3-18-12/h1-3,5-6,10-11,15-17H,4,7H2/t10-,11-/m0/s1
Calculated Properties
ALogP:
-0.007 lipophilicity
TPSA:
99.61 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
2
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003082
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Tetramate alkaloids
Peptide alkaloids
NPClassifier Class:
Pyrazine and Piperazine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.