SCS-C007696
(R)-4-(2,3-dihydroxy-3-methylbutoxy) benzaldehyde
Pathway: Shikimates and Phenylpropanoids | Terpenoids
Superclass: Meroterpenoids | Phenolic acids (C6-C1)
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
Fusarium oxysporum F0888
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Nectriaceae
Genus
Fusarium
Species
Fusarium oxysporum
South China Sea
· 670 m
· 114.1896° E, 20.0859° N
DOI:
10.1002/cbdv.202400118
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
224.3 Da
Threshold ≤ 500
ALogP
1.01
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:
C12H16O4
Molecular Weight:
224.2560 Da
SMILES:
CC(C)(O)[C@H](O)COc1ccc(C=O)cc1
InChIKey:
KPYWNHGPHWYIOW-LLVKDONJSA-N
InChI:
InChI=1S/C12H16O4/c1-12(2,15)11(14)8-16-10-5-3-9(7-13)4-6-10/h3-7,11,14-15H,8H2,1-2H3/t11-/m1/s1
Calculated Properties
ALogP:
1.010 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007696
NPClassifier Pathway:
Shikimates and Phenylpropanoids
Terpenoids
NPClassifier Superclass:
Meroterpenoids
Phenolic acids (C6-C1)
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, Pseudomonas aeruginosa, Vibrio harveyi, Vibrio alginolyticus, Vibrio parahaemolyticus, Candida albicans | > 100.0 μg/mL | 10.1002/cbdv.202400118 Chemistry & Biodiversity |
| Anti-inflammatory | — | RAW 264.7 macrophage cells | Anti–inflammatory activities of compounds 1–12 were tested. Unfortunately, all of isolated compounds were inactive. | 10.1002/cbdv.202400118 Chemistry & Biodiversity |