SCS-C007347
kealiinine D
Pathway: Alkaloids
Superclass: Tyrosine alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Leucetta chagosensis
(calcareous marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Calcarea
Order
Clathrinida
Family
Leucettidae
Genus
Leucetta
Species
Leucetta chagosensis
South China Sea
DOI:
10.1021/acs.jnatprod.7b01006
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
377.4 Da
Threshold ≤ 500
ALogP
2.99
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H19N3O4
Molecular Weight:
377.4000 Da
SMILES:
COc1ccc(C2=C3C(=NC(=N)N3C)C(=O)c3c(OC)ccc(OC)c32)cc1
InChIKey:
LJBDOKUMRGLEIO-UHFFFAOYSA-N
InChI:
InChI=1S/C21H19N3O4/c1-24-19-15(11-5-7-12(26-2)8-6-11)16-13(27-3)9-10-14(28-4)17(16)20(25)18(19)23-21(24)22/h5-10,22H,1-4H3
Calculated Properties
ALogP:
2.989 lipophilicity
TPSA:
84.21 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
4
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1905 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007347
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tyrosine alkaloids
NPClassifier Class:
N/A
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, PC9, MCF-7 human cancer cell lines | > 20.0 μM | 10.1021/acs.jnatprod.7b01006 Journal of Natural Products |