4-[3-(4-Hydroxyphenyl)propyl]resorcinol
PubChem CID
10900865
Structure
Molecular Formula
Synonyms
- 4'-O-Demethylbroussonin A
- 376361-97-6
- 4-[3-(4-Hydroxyphenyl)propyl]resorcinol
- 4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diol
- CHEMBL453448
Molecular Weight
244.28 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-10-26
- Modify:2025-01-11
Description
4-[3-(4-Hydroxyphenyl)propyl]resorcinol has been reported in Broussonetia papyrifera with data available.
Chemical Structure Depiction
4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
OKSKNGMIUSMMMM-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC(=CC=C1CCCC2=C(C=C(C=C2)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H16O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
244.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
244.109944368 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
244.109944368 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
60.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
236
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OKSKNGMIUSMMMM-UHFFFAOYSA-N
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
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)propanehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00061648
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/4-[3-(4-Hydroxyphenyl)propyl]resorcinolhttps://www.wikidata.org/wiki/Q105193725LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)4-[3-(4-Hydroxyphenyl)Propyl]Benzene-1,3-Diolhttps://bidd.group/NPASS/compound.php?compoundID=NPC119860
- Metabolomics Workbench4-[3-(4-Hydroxyphenyl)Propyl]Benzene-1,3-Diolhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=135198
- NMRShiftDB
- SpectraBase1-(2,4-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-PROPANEhttps://spectrabase.com/spectrum/FedIWnEvy3oOKSKNGMIUSMMMM-UHFFFAOYSA-Nhttps://spectrabase.com/spectrum/4112c9X2z6C4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diolhttps://spectrabase.com/spectrum/DkPQvB6Rkro
- Wikidata4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diolhttps://www.wikidata.org/wiki/Q105193725
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389861033https://pubchem.ncbi.nlm.nih.gov/substance/389861033
CONTENTS