SCS-C001501
7-methoxy-1,6-dimethyl-5,8-dihydroisoquinoline-5,8-dione
Pathway: Alkaloids
Superclass: Nicotinic acid alkaloids
Class: Pyridine alkaloids
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
Jorunna funebris
(nudibranch)
Original source name: Xestospongia sp.; Jorunna funebris
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Discodorididae
Genus
Jorunna
Species
Jorunna funebris
Xidao Island
· -15-20m
DOI:
10.1007/s42995-021-00096-w
· Marine Life Science & Technology
Xestospongia sp.
(sponge)
Original source name: Xestospongia sp.; Jorunna funebris
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Petrosiidae
Genus
Xestospongia
Species
NA
Xidao Island
· -15-20m
DOI:
10.1007/s42995-021-00096-w
· Marine Life Science & Technology
Drug-likeness (Lipinski Ro5)
Molecular Weight
217.2 Da
Threshold ≤ 500
ALogP
1.69
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:
C12H11NO3
Molecular Weight:
217.2200 Da
SMILES:
COC1=C(C)C(=O)c2ccnc(C)c2C1=O
InChIKey:
CYEQNCOGYHCBOC-UHFFFAOYSA-N
InChI:
InChI=1S/C12H11NO3/c1-6-10(14)8-4-5-13-7(2)9(8)11(15)12(6)16-3/h4-5H,1-3H3
Calculated Properties
ALogP:
1.689 lipophilicity
TPSA:
56.26 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001501
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Nicotinic acid alkaloids
NPClassifier Class:
Pyridine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.