SCS-C003094
(4S)-4-benzyl-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
Pathway: Shikimates and Phenylpropanoids
Chemical Structure
![Structure of (4S)-4-benzyl-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde](/scsmarinenp/static/images/structures/SCS-C003094.png)
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
255.3 Da
Threshold ≤ 500
ALogP
2.14
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:
C15H13NO3
Molecular Weight:
255.2730 Da
SMILES:
O=Cc1ccc2n1[C@@H](Cc1ccccc1)C(=O)OC2
InChIKey:
UMCJKAAHDXLKRZ-AWEZNQCLSA-N
InChI:
InChI=1S/C15H13NO3/c17-9-12-6-7-13-10-19-15(18)14(16(12)13)8-11-4-2-1-3-5-11/h1-7,9,14H,8,10H2/t14-/m0/s1
Calculated Properties
ALogP:
2.141 lipophilicity
TPSA:
48.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003094
NPClassifier Pathway:
Shikimates and Phenylpropanoids
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.