SCS-C000010
anhydrojavanicin
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
274.3 Da
Threshold ≤ 500
ALogP
1.93
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:
C15H14O5
Molecular Weight:
274.2700 Da
SMILES:
COC1=CC(=O)c2c(O)c(C)c3c(c2C1=O)OC(C)C3
InChIKey:
NBKWZULFGPSFFA-UHFFFAOYSA-N
InChI:
InChI=1S/C15H14O5/c1-6-4-8-7(2)13(17)11-9(16)5-10(19-3)14(18)12(11)15(8)20-6/h5-6,17H,4H2,1-3H3
Calculated Properties
ALogP:
1.933 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000010
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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | α-acetylcholinesterase (AChE) | 2.01 μM | 10.3390/md11072616 Marine Drugs |