SCS-C000533
3R,4S-trans-4-hydroxymellein
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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:
10.1080/14786419.2014.988620
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
194.2 Da
Threshold ≤ 500
ALogP
0.98
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:
C10H10O4
Molecular Weight:
194.1860 Da
SMILES:
C[C@@H]1OC(=O)c2c(O)cccc2[C@H]1O
InChIKey:
STSOHAOGZMLWFR-CDUCUWFYSA-N
InChI:
InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9-/m0/s1
Calculated Properties
ALogP:
0.985 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000533
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Enterococcus faecalis | 100.0 μg/mL | 10.1080/14786419.2014.988620 Natural Product Research |