SCS-C000014
6-ethyl-5-hydroxy-3,7-dimethoxynaphthoquinone
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthoquinones
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 terreus GX7-3B
(mangrove endophytic fungus)
Original source name: Aspergillus terreus (No. GX7-3B)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus terreus
Guangxi coast
DOI:
10.3390/md11072616
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
262.3 Da
Threshold ≤ 500
ALogP
1.87
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H14O5
Molecular Weight:
262.2600 Da
SMILES:
CCc1c(OC)cc2c(c1O)C(=O)C(OC)=CC2=O
InChIKey:
DHVQGVGSWYIVKE-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14O5/c1-4-7-10(18-2)5-8-9(15)6-11(19-3)14(17)12(8)13(7)16/h5-6,16H,4H2,1-3H3
Calculated Properties
ALogP:
1.873 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000014
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthoquinones
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 |
|---|---|---|---|---|
| Inactive / negative | — | — | no activity | 10.3390/md11072616 Marine Drugs |