SCS-C008015
eurotamine C
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
Eurotium sp.
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Eurotium
Species
NA
South China Sea
DOI:
10.1021/acs.orglett.5c03641
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
335.4 Da
Threshold ≤ 500
ALogP
4.27
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H25NO2
Molecular Weight:
335.4470 Da
SMILES:
C/C=C/[C@@H]1C(=C(C)C)C=C2C(=O)c3cnc(C)cc3[C@@]3(O)CC[C@@H]1[C@@H]23
InChIKey:
IYHFGXAWTFNDOO-ABGFGAMOSA-N
InChI:
InChI=1S/C22H25NO2/c1-5-6-14-15-7-8-22(25)19-9-13(4)23-11-18(19)21(24)17(20(15)22)10-16(14)12(2)3/h5-6,9-11,14-15,20,25H,7-8H2,1-4H3/b6-5+/t14-,15-,20-,22-/m0/s1
Calculated Properties
ALogP:
4.269 lipophilicity
TPSA:
50.19 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
4
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.4545 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008015
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.