SCS-C008416
3-(4-hydroxybenzyl) hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole alkaloids
Chemical Structure
![Structure of 3-(4-hydroxybenzyl) hexahydropyrrolo[1,2-a]pyrazine-1,4-dione](/scsmarinenp/static/images/structures/SCS-C008416.png)
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Dermacoccus sp. X4
(rare actinobacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micrococcales
Family
Dermacoccaceae
Genus
Dermacoccus
Species
Dermacoccus sp.
South China Sea
· 10 m
DOI:
10.13345/j.cjb.150391
· PubMed
Drug-likeness (Lipinski Ro5)
Molecular Weight
249.3 Da
Threshold ≤ 500
ALogP
0.61
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H15NO4
Molecular Weight:
249.2660 Da
SMILES:
O=C(Cc1c[nH]c2ccccc12)OCC(O)CO
InChIKey:
UVQGTUJCFSVTFO-UHFFFAOYSA-N
InChI:
InChI=1S/C13H15NO4/c15-7-10(16)8-18-13(17)5-9-6-14-12-4-2-1-3-11(9)12/h1-4,6,10,14-16H,5,7-8H2
Calculated Properties
ALogP:
0.607 lipophilicity
TPSA:
82.55 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008416
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.