SCS-C001105
guhypoxylonol D
Pathway: Polyketides
Superclass: Aromatic polyketides
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 sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Beibu Gulf
DOI:
10.3390/md20010005
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
474.5 Da
Threshold ≤ 500
ALogP
2.53
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H30O9
Molecular Weight:
474.5000 Da
SMILES:
COC(=O)Cc1c(C)c(O)c(C)c(O)c1CC(=O)Cc1c(O)c(C)c(O)c(C)c1CC(=O)OC
InChIKey:
ZVNBZJVDICDWFB-UHFFFAOYSA-N
InChI:
InChI=1S/C25H30O9/c1-11-16(9-20(27)33-5)18(24(31)13(3)22(11)29)7-15(26)8-19-17(10-21(28)34-6)12(2)23(30)14(4)25(19)32/h29-32H,7-10H2,1-6H3
Calculated Properties
ALogP:
2.528 lipophilicity
TPSA:
150.59 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
8
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001105
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Anti-inflammatory | — | NO production | 16.7 μM | 10.3390/md20010005 Marine Drugs |