SCS-C007177
3-(2,5-dimethylbenzo[d][1,3]dioxol-2-yl)propanoic acid
Chemical Structure
![Structure of 3-(2,5-dimethylbenzo[d][1,3]dioxol-2-yl)propanoic acid](/scsmarinenp/static/images/structures/SCS-C007177.png)
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 sydowii
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sydowii
South China Sea
DOI:
10.1016/j.fitote.2019.03.031
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.2 Da
Threshold ≤ 500
ALogP
2.35
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H14O4
Molecular Weight:
222.2400 Da
SMILES:
Cc1ccc2c(c1)OC(C)(CCC(=O)O)O2
InChIKey:
AMNGHGQATMMOQX-UHFFFAOYSA-N
InChI:
InChI=1S/C12H14O4/c1-8-3-4-9-10(7-8)16-12(2,15-9)6-5-11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
Calculated Properties
ALogP:
2.347 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007177
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 |
|---|---|---|---|---|
| Antitumor | inhibition | — | none of compounds showed antibacterial and cytotoxic activities | 10.1016/j.fitote.2019.03.031 Fitoterapia |
| Antibacterial | inhibition | — | none of compounds showed antibacterial and cytotoxic activities | 10.1016/j.fitote.2019.03.031 Fitoterapia |