SCS-C001710
botryorhodine E
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsidones
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
288.2 Da
Threshold ≤ 500
ALogP
2.75
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H12O6
Molecular Weight:
288.2500 Da
SMILES:
Cc1cc(O)cc2c1Oc1c(O)c(O)cc(C)c1C(=O)O2
InChIKey:
QDRVMTHJKWGGGE-UHFFFAOYSA-N
InChI:
InChI=1S/C15H12O6/c1-6-4-9(17)12(18)14-11(6)15(19)20-10-5-8(16)3-7(2)13(10)21-14/h3-5,16-18H,1-2H3
Calculated Properties
ALogP:
2.745 lipophilicity
TPSA:
96.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001710
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsidones
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 | 15.4 μM | 10.3762/bjoc.11.133 Beilstein Journal of Organic Chemistry |