SCS-C004001
(-)-nakamurine D
Pathway: Alkaloids
Superclass: Proline 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 nakamurai
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
Agelas nakamurai
Xisha Islands
DOI:
10.1002/cbdv.201600446
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
278.3 Da
Threshold ≤ 500
ALogP
-0.52
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H14N4O4
Molecular Weight:
278.2680 Da
SMILES:
CO[C@@H](/C=C1\NC(=O)NC1=O)CNC(=O)c1ccc[nH]1
InChIKey:
APRNQFKNRWTORI-VYVBZAQUSA-N
InChI:
InChI=1S/C12H14N4O4/c1-20-7(5-9-11(18)16-12(19)15-9)6-14-10(17)8-3-2-4-13-8/h2-5,7,13H,6H2,1H3,(H,14,17)(H2,15,16,18,19)/b9-5-/t7-/m0/s1
Calculated Properties
ALogP:
-0.517 lipophilicity
TPSA:
112.32 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004001
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Proline alkaloids
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.