Gastrol
PubChem CID
636636
Structure
Molecular Formula
Synonyms
- Gastrol
- 2-(4-Hydroxy-benzyl)-4-(4-hydroxy-benzyloxymethyl)-phenol
- 2-(4-hydroxybenzyl)-4-{[(4-hydroxybenzyl)oxy]methyl}phenol
- 4-[(4-hydroxyphenyl)methoxymethyl]-2-[(4-hydroxyphenyl)methyl]phenol
- phenol, 4-[[(4-hydroxyphenyl)methoxy]methyl]-2-[(4-hydroxyphenyl)methyl]-
Molecular Weight
336.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-01-25
- Modify:2025-01-18
Description
Gastrol has been reported in Gastrodia elata with data available.
Chemical Structure Depiction
4-[(4-hydroxyphenyl)methoxymethyl]-2-[(4-hydroxyphenyl)methyl]phenol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C21H20O4/c22-19-6-1-15(2-7-19)11-18-12-17(5-10-21(18)24)14-25-13-16-3-8-20(23)9-4-16/h1-10,12,22-24H,11,13-14H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QBQNMIPDPJEZHR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=CC=C1CC2=C(C=CC(=C2)COCC3=CC=C(C=C3)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H20O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
473231-03-7
- Gastrol
- 2-(4-Hydroxy-benzyl)-4-(4-hydroxy-benzyloxymethyl)-phenol
- 2-(4-hydroxybenzyl)-4-{[(4-hydroxybenzyl)oxy]methyl}phenol
- 4-[(4-hydroxyphenyl)methoxymethyl]-2-[(4-hydroxyphenyl)methyl]phenol
- phenol, 4-[[(4-hydroxyphenyl)methoxy]methyl]-2-[(4-hydroxyphenyl)methyl]-
- 2-(4-hydroxybenzyl)-4-(((4-hydroxybenzyl)oxy)methyl)phenol
- 4-((4-hydroxyphenyl)methoxymethyl)-2-((4-hydroxyphenyl)methyl)phenol
- phenol, 4-(((4-hydroxyphenyl)methoxy)methyl)-2-((4-hydroxyphenyl)methyl)-
- CHEMBL4461889
- DTXSID501336186
- 473231-03-7
- Q5526843
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
336.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
336.13615911 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
336.13615911 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
69.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
372
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
1D NMR Spectra
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/LOTUS Treehttps://lotus.naturalproducts.net/
- NMRShiftDB
- SpectraBaseGASTROL;4'-HYDROXYBENZYL-4-HYDROXY-3-(4''-HYDROXYBENZYL)-BENZYL-ETHERhttps://spectrabase.com/spectrum/32tH1LkuI2d
- SpringerMaterials
- Wikidata
- WikipediaLidanserinhttps://en.wikipedia.org/wiki/Lidanserin
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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