SCS-C002446
cis-thyminenol
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
Junceella fragilis
(sea whip gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella fragilis
Ximao Island
Acta Pharmaceutica Sinica, 2020, 55(7), 1661-1665. DOI: 10.16438/j.0513-4870.2020-0963.
Drug-likeness (Lipinski Ro5)
Molecular Weight
168.2 Da
Threshold ≤ 500
ALogP
-0.17
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H8N2O3
Molecular Weight:
168.1500 Da
SMILES:
Cc1cn(/C=C\O)c(=O)[nH]c1=O
InChIKey:
UOGYAELSRXPXBP-IHWYPQMZSA-N
InChI:
InChI=1S/C7H8N2O3/c1-5-4-9(2-3-10)7(12)8-6(5)11/h2-4,10H,1H3,(H,8,11,12)/b3-2-
Calculated Properties
ALogP:
-0.169 lipophilicity
TPSA:
75.09 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002446
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | — | A549, HT-29, SNU-398, Capan-1 | 20.0 μM | — |