SCS-C001962
2-(hept-5-enyl)-3-methyl-4-oxo-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-b]-1,3-oxazine
Pathway: Alkaloids
Chemical Structure
![Structure of 2-(hept-5-enyl)-3-methyl-4-oxo-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-b]-1,3-oxazine](/scsmarinenp/static/images/structures/SCS-C001962.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
Penicillium steckii SCSIO 41228
(Penicillium)
Original source name: Penicillium steckii SCSIO41228
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium steckii
Guangxi coast
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
249.3 Da
Threshold ≤ 500
ALogP
3.38
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H23NO2
Molecular Weight:
249.3500 Da
SMILES:
CC=CCCCCC1=C(C)C(=O)N2CCCC2O1
InChIKey:
QFSVKKKDSOYBCD-UHFFFAOYSA-N
InChI:
InChI=1S/C15H23NO2/c1-3-4-5-6-7-9-13-12(2)15(17)16-11-8-10-14(16)18-13/h3-4,14H,5-11H2,1-2H3
Calculated Properties
ALogP:
3.376 lipophilicity
TPSA:
29.54 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001962
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.