SCS-C003896
(-)-nemoechine B
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
Agelas sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
NA
Xisha Islands
DOI:
10.1039/c6ra27026c
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
152.2 Da
Threshold ≤ 500
ALogP
-0.28
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.1530 Da
SMILES:
O=C1NC[C@H](O)n2cccc21
InChIKey:
KIZCNXCZYKKIRM-LURJTMIESA-N
InChI:
InChI=1S/C7H8N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h1-3,6,10H,4H2,(H,8,11)/t6-/m0/s1
Calculated Properties
ALogP:
-0.278 lipophilicity
TPSA:
54.26 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003896
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.