SCS-C001146
1-O-demethylvariecolorquinone A
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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 WZXY-SX-4-1
(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
388.3 Da
Threshold ≤ 500
ALogP
0.40
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H16O9
Molecular Weight:
388.3000 Da
SMILES:
Cc1cc2c(c(O)c1C(=O)OC[C@H](O)CO)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey:
WRGYUPQTNNDKAT-SECBINFHSA-N
InChI:
InChI=1S/C19H16O9/c1-7-2-10-15(17(25)13(7)19(27)28-6-9(22)5-20)18(26)14-11(16(10)24)3-8(21)4-12(14)23/h2-4,9,20-23,25H,5-6H2,1H3/t9-/m1/s1
Calculated Properties
ALogP:
0.397 lipophilicity
TPSA:
161.59 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
9
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2105 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001146
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
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 radical scavenging | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.fitote.2018.08.030 Fitoterapia |