SCS-C007178
2-(5-hydroxy-4-methylpentyl)-2-methylbenzo[d][1,3]dioxole-5-carboxylic acid
Chemical Structure
![Structure of 2-(5-hydroxy-4-methylpentyl)-2-methylbenzo[d][1,3]dioxole-5-carboxylic acid](/scsmarinenp/static/images/structures/SCS-C007178.png)
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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
280.3 Da
Threshold ≤ 500
ALogP
2.67
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:
C15H20O5
Molecular Weight:
280.3200 Da
SMILES:
CC(CO)CCCC1(C)Oc2ccc(C(=O)O)cc2O1
InChIKey:
JSNPDAUBFGLASJ-UHFFFAOYSA-N
InChI:
InChI=1S/C15H20O5/c1-10(9-16)4-3-7-15(2)19-12-6-5-11(14(17)18)8-13(12)20-15/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,17,18)
Calculated Properties
ALogP:
2.671 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007178
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 |