SCS-C008289
sacchaindol C
Pathway: Alkaloids | Polyketides
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
Drug-likeness (Lipinski Ro5)
Molecular Weight
422.5 Da
Threshold ≤ 500
ALogP
3.25
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H26N2O5
Molecular Weight:
422.4810 Da
SMILES:
CNC1=CC(=O)OC1=C(CC(C)C(C)=O)c1c2c3c(cc(O)cc3n1C)CC(C)C2=O
InChIKey:
QFEGZIJGYGJISI-UHFFFAOYSA-N
InChI:
InChI=1S/C24H26N2O5/c1-11(13(3)27)7-16(24-17(25-4)10-19(29)31-24)22-21-20-14(6-12(2)23(21)30)8-15(28)9-18(20)26(22)5/h8-12,25,28H,6-7H2,1-5H3
Calculated Properties
ALogP:
3.245 lipophilicity
TPSA:
97.63 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
5
Ring Count:
4
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008289
NPClassifier Pathway:
Alkaloids
Polyketides
NPClassifier Superclass:
N/A
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition rate | macrophage infiltration | 32.8 % | 10.1021/acs.orglett.6c02104 Organic Letters |
| Anti-inflammatory | inhibition rate | macrophage infiltration | 39.4 % | 10.1021/acs.orglett.6c02104 Organic Letters |