SCS-C000417
aspergivone B
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
Class: Flavonols
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
Aspergillus candidus
(Aspergillus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus candidus
South China Sea
DOI:
10.1080/14786419.2016.1207073
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
358.3 Da
Threshold ≤ 500
ALogP
3.20
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H18O7
Molecular Weight:
358.3000 Da
SMILES:
COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3O)oc2c1OC
InChIKey:
YQZQRPHUUPJXOM-UHFFFAOYSA-N
InChI:
InChI=1S/C19H18O7/c1-22-12-9-13(23-2)17(24-3)18-14(12)15(21)19(25-4)16(26-18)10-7-5-6-8-11(10)20/h5-9,20H,1-4H3
Calculated Properties
ALogP:
3.200 lipophilicity
TPSA:
87.36 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
5
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2105 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000417
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Flavonoids
NPClassifier Class:
Flavonols
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 | α-glucosidase | 244.0 μg/mL | 10.1080/14786419.2016.1207073 Natural Product Research |