SCS-C001717
4,6-dihydroxy-2,3-dihydro-1H-isoindol-1-one
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Isoindole 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
Meyerozyma guilliermondii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Pichiomycetes
Order
Serinales
Family
Debaryomycetaceae
Genus
Meyerozyma
Species
Meyerozyma guilliermondii
Huizhou Mangrove Nature Reserve
DOI:
10.3762/bjoc.11.133
· Beilstein Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
165.2 Da
Threshold ≤ 500
ALogP
0.34
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H7NO3
Molecular Weight:
165.1500 Da
SMILES:
O=C1NCc2c(O)cc(O)cc21
InChIKey:
PEXQCRHMVUGFFA-UHFFFAOYSA-N
InChI:
InChI=1S/C8H7NO3/c10-4-1-5-6(7(11)2-4)3-9-8(5)12/h1-2,10-11H,3H2,(H,9,12)
Calculated Properties
ALogP:
0.341 lipophilicity
TPSA:
69.56 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001717
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Isoindole 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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | alpha-glucosidase | 180.1 μM | 10.3762/bjoc.11.133 Beilstein Journal of Organic Chemistry |