SCS-C003946
halimedin
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Purine 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
Halimeda xishaensis
(NA)
Kingdom
Viridiplantae
Phylum
Chlorophyta
Class
Ulvophyceae
Order
Bryopsidales
Family
Halimedaceae
Genus
Halimeda
Species
Halimeda xishaensis
Xisha Islands
DOI:
10.1016/s0031-9422(98)00015-6
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.3 Da
Threshold ≤ 500
ALogP
1.03
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H16N6O
Molecular Weight:
236.2790 Da
SMILES:
CCNc1nc(NC(C)(C)C#N)nc(OC)n1
InChIKey:
SHANRXMTBMPTMY-UHFFFAOYSA-N
InChI:
InChI=1S/C10H16N6O/c1-5-12-7-13-8(15-9(14-7)17-4)16-10(2,3)6-11/h5H2,1-4H3,(H2,12,13,14,15,16)
Calculated Properties
ALogP:
1.026 lipophilicity
TPSA:
95.75 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003946
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Purine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.