Aegelinol
PubChem CID
1150962
Structure
Molecular Formula
Synonyms
- Decursinol, (-)-
- 21860-31-1
- (-)-Decursinol
- (-)-Smyrinol
- UNII-I65EAN940H
Molecular Weight
246.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-07-10
- Modify:2025-01-04
Description
Chemical Structure Depiction
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
BGXFQDFSVDZUIW-GFCCVEGCSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1([C@@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H14O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
aegelinol
- Decursinol, (-)-
- 21860-31-1
- (-)-Decursinol
- (-)-Smyrinol
- UNII-I65EAN940H
- (R)-3'-Hydroxy-3',4'-dihydroxanthyletin
- I65EAN940H
- DTXSID90176263
- (3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
- (R)-7-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one
- 2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (R)-
- (R)-7-Hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-benzo[1,2-b
- (3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano(3,2-g)chromen-8-one
- DTXCID6098754
- SCHEMBL18845442
- F70959
- Q27280500
- (R)-7-HYDROXY-8,8-DIMETHYL-7,8-DIHYDROPYRANO[3,2-G]CHROMEN-2(6H)-ONE
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
246.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
246.08920892 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
246.08920892 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
387
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)
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
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BGXFQDFSVDZUIW-GFCCVEGCSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxDecursinol, (-)-https://comptox.epa.gov/dashboard/DTXSID90176263CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingDECURSINOL, (-)-https://gsrs.ncats.nih.gov/ginas/app/beta/substances/I65EAN940H
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Decursinol, (-)-https://www.wikidata.org/wiki/Q27280500LOTUS Treehttps://lotus.naturalproducts.net/
- Wikidata(-)-decursinolhttps://www.wikidata.org/wiki/Q27280500
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 395008214https://pubchem.ncbi.nlm.nih.gov/substance/395008214
CONTENTS