SCS-C007032
AZA-40 (8-methyl-39-desmethyl-AZA-1; 39-desmethyl-AZA-2)
Pathway: Alkaloids
Superclass: Lysine alkaloids
Class: Piperidine alkaloids
Glycoside
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
Azadinium poporum
(NA)
Kingdom
NA
Phylum
Alveolata
Class
Dinophyceae
Order
Gonyaulacales
Family
Amphidomataceae
Genus
Azadinium
Species
Azadinium poporum
Beibu Gulf
· 21°23′ N, 109°07′ E
DOI:
10.1016/j.toxicon.2026.109148
· Toxicon
Drug-likeness (Lipinski Ro5)
Molecular Weight
840.1 Da
Threshold ≤ 500
ALogP
6.18
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
3 violations (MW, ALogP, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C47H69NO12
Molecular Weight:
840.0640 Da
SMILES:
C=C(CC12CC(C)CC(O1)C1OC3(CC1O2)NCCCC3C)C1OC(O)(C(O)C2CC3OC4(C=CC5(CC(C)=CC(/C=C/CCC(=O)O)O5)O4)C(C)CC3O2)C(C)CC1C
InChIKey:
WVPDARSADYWCET-XYOKQWHBSA-N
InChI:
InChI=1S/C47H69NO12/c1-26-17-33(12-8-9-13-39(49)50)54-43(22-26)14-15-46(60-43)31(6)20-34-35(57-46)21-37(53-34)42(51)47(52)32(7)19-28(3)40(59-47)29(4)24-44-23-27(2)18-36(55-44)41-38(56-44)25-45(58-41)30(5)11-10-16-48-45/h8,12,14-15,17,27-28,30-38,40-42,48,51-52H,4,9-11,13,16,18-25H2,1-3,5-7H3,(H,49,50)/b12-8+
Calculated Properties
ALogP:
6.176 lipophilicity
TPSA:
163.63 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
12
Rotatable Bonds:
9
Ring Count:
9
(0 aromatic)
Chiral Centers:
19
Fsp³:
0.8085 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007032
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Lysine alkaloids
NPClassifier Class:
Piperidine alkaloids
Glycoside:
Yes
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 |
|---|---|---|---|---|
| Antioxidant | EC_IR1.5 | Antioxidant response element (ARE) pathway | 5.6–6.4 M | 10.1016/j.toxicon.2026.109148 Toxicon |
| Antitumor | IC10 | Cell viability/proliferation | 0.21–0.29 M | 10.1016/j.toxicon.2026.109148 Toxicon |