2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00121 |
| Mol. Weight | 115.194 g/mol |
| LogP | 2.92 |
| Water solubility | 0.00288 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 3 |
| XLogP3 | 2.9 |
| Identifiers | |
|---|---|
| Formula | C5H9NS |
| PubChem CID | 11613 |
| FEMA | 4082 |
| Flavor Profile | Green, Pungent, Sulfur |
| Smiles | CCCCN=C=S |
| InChl Key | LIMQQADUEULBSO-UHFFFAOYSA-N |
| InChl | InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
| CAS Registry Number | 592-82-5 |
| IUPAC Systematic Name | 1-isothiocyanatobutane |
Organ Location Map/System Distribution of Pungent Flavor Compounds’ Targets
Note: Known Targets (Gene) from 6952 literatures, DrugBank (http://www.drugbank.ca/), STITCH (http://stitch.embl.de/), ChEMBL (https://www.ebi.ac.uk/chembl/), Therapeutic Target Database (http://bidd.nus.edu.sg/group/ttd/), and Comparative Toxicogenomics Database (CTD, http://ctdbase.org/)
| English Name | Pinyin Name (Chinese Name) | Latin Name | Properties in TCM | merdians | View Graph |
|---|---|---|---|---|---|
| Wild Buckwheat Rhizome | Jin Qiao Mai(金荞麦) | Fagopyri Dibotryis Rhizoma | Cool, Pungent, Astringent | Lung | View Graph |
| Barbed Skullcap | Ban Zhi Lian(半枝莲) | Scutellariae Barbatae Herba | Cold, Bitter, Pungent | Bladder, Spleen, Liver，Stomach | View Graph |
4-Hydroxybenzaldehyde is one of the three isomers of hydroxybenzaldehyde. It can be found in the orchids Gastrodia elata and Galeola faberi. It is also
found in vanilla. 4-Hydroxybenzaldehyde, an analogue of p-hydroxybenzyl alcohol, showed an inhibitory effect on the GABA transaminase, and its inhibitory
activity was higher than that of valproic acid, a known anticonvulsant.
4-Hydroxybenzaldehyde is one of the three isomers of hydroxybenzaldehyde. It can be found in the orchids Gastrodia elata and Galeola faberi. It is also
found in vanilla.
4-Hydroxybenzaldehyde (4-HBA) is a naturally occurring benzaldehyde and the major active constituent of Gastrodia elata. 4-Hydroxybenzaldehyde (4-HBA) is
an active compound isolated from Gastrodia elata (Tianma), which has long been used as a Chinese herbal medicine to treat headaches, migraines, as well as
some neuralgias and nervous disorders.
Note: Click anywhere in the blank, you can drag the whole dynamic diagram. Click on a node, you can drag his location to see it more clearly. The blue circle represents pharmacology, toxicology, or daily use. Orange hexagon represents the pungent compounds.
1. https://en.wikipedia.org/wiki/4-Hydroxybenzaldehyde
2. Tang, W. & Eisenbrand, G. Chinese drugs of plant origin: chemistry, pharmacology, and use in traditional and modern medicine. (Springer-Verlag, 1992).
3. Phytochemical Society of Europe. volumes (Kluwer Academic Springer, Dordrecht; Boston, Dordrecht, 2002).
4. Park S, Kim D S, Kang S. Gastrodia elata Blume water extracts improve insulin resistance by decreasing body fat in diet-induced obese rats: vanillin and 4-hydroxybenzaldehyde are the bioactive candidates[J]. European journal of nutrition, 2011, 50(2): 107-118.
5. Kang, C. W., Han, Y. E., Kim, J., Oh, J. H., Cho, Y. H., Lee, E. J. 4-Hydroxybenzaldehyde accelerates acute wound healing through activation of focal adhesion signalling in keratinocytes[J]. Scientific reports, 2017, 7(1): 14192.
6. Ha, J. H., Lee, D. U., Lee, J. T., Kim, J. S., Yong, C. S., Kim, J. A., Ha, J. S. 4-Hydroxybenzaldehyde from Gastrodia elata B1. is active in the antioxidation and GABAergic neuromodulation of the rat brain[J]. Journal of Ethnopharmacology, 2000, 73(1-2): 329-333.
7. Shin, B., Park, C., Imlay, J. A., Park, W. 4-Hydroxybenzaldehyde sensitizes Acinetobacter baumannii to amphenicols[J]. Applied microbiology and biotechnology, 2018, 102(5): 2323-2335.
8. Doy C H. Alkaline conversion of 4-hydroxyphenylpyruvic acid to 4-hydroxybenzaldehyde[J]. Nature, 1960, 186(4724): 529.
9. Podstolski, A., Havkin-Frenkel, D., Malinowski, J., Blount, J. W., Kourteva, G., Dixon, R. A. Unusual 4-hydroxybenzaldehyde synthase activity from tissue cultures of the vanilla orchid Vanilla planifolia[J]. Phytochemistry, 2002, 61(6): 611-620.
10. Ha, J. H., Lee, D. U., Lee, J. T., Kim, J. S., Yong, C. S., Kim, J. A., Ha, J. S. 4-Hydroxybenzaldehyde from Gastrodia elata B1. is active in the antioxidation and GABAergic neuromodulation of the rat brain[J]. Journal of Ethnopharmacology, 2000, 73(1-2): 329-333.
11. Li Y M, Zhou Z L, Hong Y F. Studies on the phenolic derivatives from Galeola faberi Rolfe[J]. Yao xue xue bao= Acta pharmaceutica Sinica, 1993, 28(10): 766-771.