7,4'-Dihydroxyflavan
PubChem CID
158280
Structure
Molecular Formula
Synonyms
- 7,4'-Dihydroxyflavan
- 82925-54-0
- (2S)-7,4'-dihydroxyflavan
- (S)-2-(4-Hydroxyphenyl)chroman-7-ol
- CHEBI:2246
Molecular Weight
242.27 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-06-24
- Modify:2025-01-04
Description
7,4'-Dihydroxyflavan is a hydroxyflavonoid.
7,4'-Dihydroxyflavan has been reported in Botrytis cinerea, Brosimum acutifolium, and other organisms with data available.
Chemical Structure Depiction
(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
YXMLGIGHGPSEKA-AWEZNQCLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H14O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
82925-54-0
- 7,4'-Dihydroxyflavan
- 82925-54-0
- (2S)-7,4'-dihydroxyflavan
- (S)-2-(4-Hydroxyphenyl)chroman-7-ol
- CHEBI:2246
- 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2S)-
- C09641
- (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
- CHEMBL463168
- SCHEMBL6822846
- (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
- DTXSID50232091
- YXMLGIGHGPSEKA-AWEZNQCLSA-N
- LMPK12020233
- Q27105592
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
242.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
242.094294304 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
242.094294304 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
49.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
273
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
1
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)
Polyketides [PK] -> Flavonoids [PK12] -> Flavans, Flavanols and Leucoanthocyanidins [PK1202]
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.
Same Connectivity Count
Same Parent, Connectivity Count
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=YXMLGIGHGPSEKA-AWEZNQCLSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI7,4'-Dihydroxyflavanhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2246
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/7,4'-Dihydroxyflavanhttps://www.wikidata.org/wiki/Q27105592LOTUS Treehttps://lotus.naturalproducts.net/
- 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
- ChemIDplus2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2S)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0082925540ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2S)-https://comptox.epa.gov/dashboard/DTXSID50232091CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlPhytochemical compoundshttp://www.genome.jp/kegg-bin/get_htext?br08003.keg
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Natural Product Activity and Species Source (NPASS)(2S)-7,4'-Dihydroxyflavanhttps://bidd.group/NPASS/compound.php?compoundID=NPC258979
- Metabolomics Workbench7,4'-Dihydroxyflavanhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=22063
- SpectraBase(2S)-7,4'-dihydroxyflavanhttps://spectrabase.com/spectrum/IHqigNimBZb
- Springer Nature
- Wikidata7,4'-Dihydroxyflavanhttps://www.wikidata.org/wiki/Q27105592
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389861034https://pubchem.ncbi.nlm.nih.gov/substance/389861034
CONTENTS