SCS-C001583
Dihydroaspyrone
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 2-pyrone derivatives
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 flocculosus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus flocculosus
Nha Trang Bay
DOI:
10.3390/md18120608
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
186.2 Da
Threshold ≤ 500
ALogP
-0.01
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H14O4
Molecular Weight:
186.2000 Da
SMILES:
C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O
InChIKey:
QURYMMSJKKNQFX-BBVRLYRLSA-N
InChI:
InChI=1S/C9H14O4/c1-5(10)3-7-4-8(11)6(2)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3/t5-,6+,8-/m0/s1
Calculated Properties
ALogP:
-0.010 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001583
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone derivatives
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 |
|---|---|---|---|---|
| Neuroprotective / Neuromodulatory | inhibition_percent | Neuro-2a cells (PQ-induced) | 21.9 % | 10.3390/md18120608 Marine Drugs |