SCS-C000127
Echinoflorine
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
Echinogorgia flora
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia flora
Weizhou Island
DOI:
10.1039/d1ra08631f
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.2 Da
Threshold ≤ 500
ALogP
2.74
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:
C17H22N2O2
Molecular Weight:
286.1700 Da
SMILES:
CC1=C2[C@H](C[C@@H](C)c3ccnc(C)c3[C@@H]2N(C)C)OC1=O
InChIKey:
AAWPNJAYSVSWQM-SULUZNBOSA-N
InChI:
InChI=1S/C17H22N2O2/c1-9-8-13-14(10(2)17(20)21-13)16(19(4)5)15-11(3)18-7-6-12(9)15/h6-7,9,13,16H,8H2,1-5H3/t9-,13+,16-/m1/s1
Calculated Properties
ALogP:
2.742 lipophilicity
TPSA:
42.43 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.5294 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000127
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.