SCS-C000011
8-o-methylbostrycoidin
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 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
299.3 Da
Threshold ≤ 500
ALogP
1.89
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H13NO5
Molecular Weight:
299.2800 Da
SMILES:
COc1cc(OC)c2c(c1O)C(=O)c1cc(C)ncc1C2=O
InChIKey:
IVBXHDBKVLRPEJ-UHFFFAOYSA-N
InChI:
InChI=1S/C16H13NO5/c1-7-4-8-9(6-17-7)15(19)12-10(21-2)5-11(22-3)16(20)13(12)14(8)18/h4-6,20H,1-3H3
Calculated Properties
ALogP:
1.888 lipophilicity
TPSA:
85.72 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000011
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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | α-acetylcholinesterase (AChE) | 6.71 μM | 10.3390/md11072616 Marine Drugs |