SCS-C000012
8-o-methyljavanicin
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
304.3 Da
Threshold ≤ 500
ALogP
2.08
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:
C16H16O6
Molecular Weight:
304.2900 Da
SMILES:
COc1cc(OC)c2c(c1O)C(=O)C(CC(C)=O)=C(C)C2=O
InChIKey:
BFBZJSHMHVLXSJ-UHFFFAOYSA-N
InChI:
InChI=1S/C16H16O6/c1-7(17)5-9-8(2)14(18)12-10(21-3)6-11(22-4)16(20)13(12)15(9)19/h6,20H,5H2,1-4H3
Calculated Properties
ALogP:
2.084 lipophilicity
TPSA:
89.90 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000012
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 |