SCS-C004927
antipathine A
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Carbazole 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
Antipathes dichotoma
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Antipatharia
Family
Antipathidae
Genus
Antipathes
Species
Antipathes dichotoma
South China Sea
DOI:
10.1055/s-0033-1339655
· Synlett
Drug-likeness (Lipinski Ro5)
Molecular Weight
279.3 Da
Threshold ≤ 500
ALogP
1.87
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:
C16H13N3O2
Molecular Weight:
279.2990 Da
SMILES:
Cn1c(=O)c2cc3[nH]c4ccccc4c3cc2n(C)c1=O
InChIKey:
YVMIGUVKEPTYGG-UHFFFAOYSA-N
InChI:
InChI=1S/C16H13N3O2/c1-18-14-8-10-9-5-3-4-6-12(9)17-13(10)7-11(14)15(20)19(2)16(18)21/h3-8,17H,1-2H3
Calculated Properties
ALogP:
1.872 lipophilicity
TPSA:
59.79 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004927
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Carbazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.