SCS-C002009
3,7-dimethyl-1,5-dioxocane-2,6-dione
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus sydowii
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sydowii
Weizhou Island
· -12m
· 21°14'44.12"N, 109°53'36.12"E
DOI:
10.27441/d.cnki.gyzdu.2019.000536
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
172.2 Da
Threshold ≤ 500
ALogP
0.36
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H12O4
Molecular Weight:
172.1800 Da
SMILES:
CC1COC(=O)C(C)COC1=O
InChIKey:
MKLYQZZLDHNUBI-UHFFFAOYSA-N
InChI:
InChI=1S/C8H12O4/c1-5-3-11-8(10)6(2)4-12-7(5)9/h5-6H,3-4H2,1-2H3
Calculated Properties
ALogP:
0.359 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002009
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 |
|---|---|---|---|---|
| Antifouling | EC50 | Bugula neritina larvae | 37.01 μg/mL | 10.27441/d.cnki.gyzdu.2019.000536 CNKI Dissertation |
| Antifouling | LC50 | Bugula neritina larvae | 28.34 μg/mL | 10.27441/d.cnki.gyzdu.2019.000536 CNKI Dissertation |