SCS-C002339
11-methyl-Δ1,5-3,7,10-tricarbonyl-2,4,8,9-tetraaza-cycloundecadiene
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole 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
Sargassum sp.
(NA)
Original source name: Sargassum vachellianum, Ulva lactuca, Sargassum polycystcum, Caulerpa sertularioides, Hypnea charoides, Laurencia majuscule lucas, Hydroclathrus clathratus
Kingdom
NA
Phylum
Ochrophyta
Class
Phaeophyceae
Order
Fucales
Family
Sargassaceae
Genus
Sargassum
Species
NA
Xisha Islands
The Journal of Organic Chemistry, 2005.
Drug-likeness (Lipinski Ro5)
Molecular Weight
210.2 Da
Threshold ≤ 500
ALogP
-1.14
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H10N4O3
Molecular Weight:
210.1900 Da
SMILES:
C/C1=C/NC(=O)N/C=C\C(=O)NNC1=O
InChIKey:
AKJFPUWLIOMTOR-LDIADDGTSA-N
InChI:
InChI=1S/C8H10N4O3/c1-5-4-10-8(15)9-3-2-6(13)11-12-7(5)14/h2-4H,1H3,(H,11,13)(H,12,14)(H2,9,10,15)/b3-2-,5-4-
Calculated Properties
ALogP:
-1.136 lipophilicity
TPSA:
99.33 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002339
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.