SCS-C001716
meyeroguilline A
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Isoindole 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
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
265.3 Da
Threshold ≤ 500
ALogP
1.31
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H15NO5
Molecular Weight:
265.2600 Da
SMILES:
O=C(O)CCCCN1Cc2c(O)cc(O)cc2C1=O
InChIKey:
HMZRYPLRIDLTNP-UHFFFAOYSA-N
InChI:
InChI=1S/C13H15NO5/c15-8-5-9-10(11(16)6-8)7-14(13(9)19)4-2-1-3-12(17)18/h5-6,15-16H,1-4,7H2,(H,17,18)
Calculated Properties
ALogP:
1.308 lipophilicity
TPSA:
98.07 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3846 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001716
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 | 50.3 μM | 10.3762/bjoc.11.133 Beilstein Journal of Organic Chemistry |