SCS-C006459
3-bromo-5-methoxy-5-(methoxymethyl)-1,5-dihydro-2H-pyrrol-2-one
Pathway: Alkaloids | Amino acids and Peptides
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
Stylissa massa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Stylissa
Species
Stylissa massa
South China Sea
DOI:
10.3390/md20070454
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.1 Da
Threshold ≤ 500
ALogP
0.38
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H10BrNO3
Molecular Weight:
236.0650 Da
SMILES:
COCC1(OC)C=C(Br)C(=O)N1
InChIKey:
DPWLSDBDHPLBGR-UHFFFAOYSA-N
InChI:
InChI=1S/C7H10BrNO3/c1-11-4-7(12-2)3-5(8)6(10)9-7/h3H,4H2,1-2H3,(H,9,10)
Calculated Properties
ALogP:
0.384 lipophilicity
TPSA:
47.56 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006459
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
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.