SCS-C007481
renierone
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
Xestospongia sp.
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Petrosiidae
Genus
Xestospongia
Species
NA
South China Sea
· 10 m
DOI:
10.4155/fmc.15.169
· Future Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
315.3 Da
Threshold ≤ 500
ALogP
2.39
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H17NO5
Molecular Weight:
315.3250 Da
SMILES:
C/C=C(/C)C(=O)OCc1nccc2c1C(=O)C(OC)=C(C)C2=O
InChIKey:
JGSPEFLRDJUZIE-UITAMQMPSA-N
InChI:
InChI=1S/C17H17NO5/c1-5-9(2)17(21)23-8-12-13-11(6-7-18-12)14(19)10(3)16(22-4)15(13)20/h5-7H,8H2,1-4H3/b9-5-
Calculated Properties
ALogP:
2.390 lipophilicity
TPSA:
82.56 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2941 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007481
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 | IC50 | A549 human tumor cell line | — Structured numeric value is not available in this record; see the primary reference. | 10.4155/fmc.15.169 Future Medicinal Chemistry |
| Antitumor | IC50 | HL-60 human tumor cell line | — Structured numeric value is not available in this record; see the primary reference. | 10.4155/fmc.15.169 Future Medicinal Chemistry |