Paniculatin
PubChem CID
169419
Structure
Molecular Formula
Synonyms
- Paniculatin
- 32361-88-9
- BRN 5210257
- 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
- AC1L53PR
Molecular Weight
594.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-06-24
- Modify:2025-01-11
Description
Paniculatin is a C-glycosyl compound and a hydroxyisoflavone. It has a role as a plant metabolite. It is functionally related to an isoflavone.
Paniculatin has been reported in Dalbergia nitidula, Dalbergia monetaria, and other organisms with data available.
Chemical Structure Depiction
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ISNRVVKKHPECQN-BOLWDHOCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C27H30O15
Computed by PubChem 2.2 (PubChem release 2021.10.14)
paniculatin
- Paniculatin
- 32361-88-9
- BRN 5210257
- 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
- AC1L53PR
- CHEBI:7910
- DTXSID301132166
- GLXC-19149
- 4H-1-Benzopyran-4-one, 6,8-di-beta-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-
- Q27107614
- 6,8-Di-I(2)-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
594.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
594.15847025 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
594.15847025 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
267 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
987
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
10
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] -> Isoflavonoids [PK1205]
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
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/4.0/6,8-Di-β-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-onehttps://commonchemistry.cas.org/detail?cas_rn=32361-88-9
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox6,8-Di-β-D-glucopyranosyl-5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-onehttps://comptox.epa.gov/dashboard/DTXSID301132166CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Paniculatinhttps://www.wikidata.org/wiki/Q27107614LOTUS Treehttps://lotus.naturalproducts.net/
- 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/
- Metabolomics Workbench
- Wikidatapaniculatinhttps://www.wikidata.org/wiki/Q27107614
- 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.htmlpaniculatinhttps://www.ncbi.nlm.nih.gov/mesh/67452987
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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