SCS-C000575
oxoaplysinopsin E
Pathway: Alkaloids
Superclass: Tryptophan 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
Fascaplysinopsis reticulata
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Fascaplysinopsis
Species
Fascaplysinopsis reticulata
Xisha Islands
DOI:
10.1038/s41598-019-38696-3
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
317.3 Da
Threshold ≤ 500
ALogP
1.72
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H19N3O4
Molecular Weight:
317.3400 Da
SMILES:
COC(c1c[nH]c2ccccc12)C1(OC)C(=O)N(C)C(=O)N1C
InChIKey:
WHHSZQJZJQUWJS-UHFFFAOYSA-N
InChI:
InChI=1S/C16H19N3O4/c1-18-14(20)16(23-4,19(2)15(18)21)13(22-3)11-9-17-12-8-6-5-7-10(11)12/h5-9,13,17H,1-4H3
Calculated Properties
ALogP:
1.722 lipophilicity
TPSA:
74.87 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000575
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan 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.