SCS-C008157
penicillocitrin A
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
Class: Flavones
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 sclerotiorum
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sclerotiorum
South China Sea
DOI:
10.3390/md24040128
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
300.3 Da
Threshold ≤ 500
ALogP
2.59
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H12O6
Molecular Weight:
300.2660 Da
SMILES:
Cc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c12
InChIKey:
ZQTQLJQRWVGXSN-UHFFFAOYSA-N
InChI:
InChI=1S/C16H12O6/c1-7-2-9(17)5-14-15(7)10(18)6-13(22-14)8-3-11(19)16(21)12(20)4-8/h2-6,17,19-21H,1H3
Calculated Properties
ALogP:
2.591 lipophilicity
TPSA:
111.13 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008157
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Flavonoids
NPClassifier Class:
Flavones
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 |
|---|---|---|---|---|
| Antitumor | IC50 | Hela cell line | 50.02 μM | 10.3390/md24040128 Marine Drugs |