SCS-C002856
(4S)-4-butan-2-yl-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
Pathway: Alkaloids
Chemical Structure
![Structure of (4S)-4-butan-2-yl-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde](/scsmarinenp/static/images/structures/SCS-C002856.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
Jishengella endophytica
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micromonosporales
Family
Micromonosporaceae
Genus
Jishengella
Species
Jishengella endophytica
Hainan Island
DOI:
10.1039/c5np00156k
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
221.3 Da
Threshold ≤ 500
ALogP
1.94
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H15NO3
Molecular Weight:
221.2560 Da
SMILES:
CCC(C)[C@H]1C(=O)OCc2ccc(C=O)n21
InChIKey:
DTQAIBGECRUYJX-LYNSQETBSA-N
InChI:
InChI=1S/C12H15NO3/c1-3-8(2)11-12(15)16-7-10-5-4-9(6-14)13(10)11/h4-6,8,11H,3,7H2,1-2H3/t8?,11-/m0/s1
Calculated Properties
ALogP:
1.945 lipophilicity
TPSA:
48.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002856
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.