SCS-C000710
asperteretal F
Pathway: Shikimates and Phenylpropanoids
Superclass: Diazotetronic acids and derivatives
Class: Pulvinones
Glycoside
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 Y10
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus terreus
Hainan Island
DOI:
10.3390/md16110428
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
382.4 Da
Threshold ≤ 500
ALogP
2.69
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H22O6
Molecular Weight:
382.4000 Da
SMILES:
CC1(C)OC1Cc1cc(CC2=C(c3ccc(O)cc3)C(O)OC2=O)ccc1O
InChIKey:
RJYLQMHBKPUQBM-UHFFFAOYSA-N
InChI:
InChI=1S/C22H22O6/c1-22(2)18(28-22)11-14-9-12(3-8-17(14)24)10-16-19(21(26)27-20(16)25)13-4-6-15(23)7-5-13/h3-9,18,21,23-24,26H,10-11H2,1-2H3
Calculated Properties
ALogP:
2.689 lipophilicity
TPSA:
99.52 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
4
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000710
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Diazotetronic acids and derivatives
NPClassifier Class:
Pulvinones
Glycoside:
Yes
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 |
|---|---|---|---|---|
| Anti-inflammatory | IC50 | LPS-induced BV2 microglial cells | 7.6 μg/mL | 10.3390/md16110428 Marine Drugs |