SCS-C001099
eurobenzophenone C
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Benzophenones
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 europaeus
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus europaeus
Beibu Gulf
DOI:
10.1016/j.fitote.2018.08.030
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.2 Da
Threshold ≤ 500
ALogP
1.75
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H12O7
Molecular Weight:
304.2500 Da
SMILES:
Cc1cc(O)c(C(=O)c2c(O)cc(O)cc2C(=O)O)c(O)c1
InChIKey:
PHJKVWWFUASMRC-UHFFFAOYSA-N
InChI:
InChI=1S/C15H12O7/c1-6-2-9(17)13(10(18)3-6)14(20)12-8(15(21)22)4-7(16)5-11(12)19/h2-5,16-19H,1H3,(H,21,22)
Calculated Properties
ALogP:
1.747 lipophilicity
TPSA:
135.29 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001099
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Benzophenones
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 | — | DPPH | 1.7 μM | 10.1016/j.fitote.2018.08.030 Fitoterapia |