SCS-C000481
isodihydroauroglaucin
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Sorbicilinoids
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
South China Sea
DOI:
10.1007/s10600-018-2406-z
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
300.4 Da
Threshold ≤ 500
ALogP
4.48
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H24O3
Molecular Weight:
300.4000 Da
SMILES:
C/C=C/C=C/CCc1c(O)cc(CC=C(C)C)c(O)c1C=O
InChIKey:
ZNSOEVHEUKFQSM-YTXTXJHMSA-N
InChI:
InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-7,10,12-13,21-22H,8-9,11H2,1-3H3/b5-4+,7-6+
Calculated Properties
ALogP:
4.484 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3158 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000481
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Sorbicilinoids
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 |
|---|---|---|---|---|
| Antiviral | EC50 | HSV-1 | 4.73 μM | 10.1007/s10600-018-2406-z Chemistry of Natural Compounds |