SCS-C001980
5,2'-dihydroxy-3,7,8-trimethoxy flavone
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 SCSIO 41234
(Aspergillus)
Original source name: Aspergillus candidus SCSIO41234
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus candidus
Guangxi coast
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
344.3 Da
Threshold ≤ 500
ALogP
2.90
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:
C18H16O7
Molecular Weight:
344.3190 Da
SMILES:
COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3O)oc2c1OC
InChIKey:
SSSCWLSFMYTPNY-UHFFFAOYSA-N
InChI:
InChI=1S/C18H16O7/c1-22-12-8-11(20)13-14(21)18(24-3)15(25-17(13)16(12)23-2)9-6-4-5-7-10(9)19/h4-8,19-20H,1-3H3
Calculated Properties
ALogP:
2.897 lipophilicity
TPSA:
98.36 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001980
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 |
|---|---|---|---|---|
| Antioxidant | inhibition_percent | DPPH radical | 10.7 ± 1.11 % | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |