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Garcinisidone C

PubChem CID
10390233
Structure
Garcinisidone C_small.png
Garcinisidone C_3D_Structure.png
Molecular Formula
Synonyms
  • Garcinisidone C
  • 11,22-dihydroxy-7,7,19,19-tetramethyl-4-(3-methylbut-2-enyl)-2,6,14,20-tetraoxapentacyclo(13.8.0.03,12.05,10.016,21)tricosa-1(15),3(12),4,8,10,16(21),17,22-octaen-13-one
  • 11,22-dihydroxy-7,7,19,19-tetramethyl-4-(3-methylbut-2-enyl)-2,6,14,20-tetraoxapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,8,10,16(21),17,22-octaen-13-one
  • CHEMBL460040
  • 329347-37-7
Molecular Weight
476.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-25
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Garcinisidone C.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

11,22-dihydroxy-7,7,19,19-tetramethyl-4-(3-methylbut-2-enyl)-2,6,14,20-tetraoxapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,8,10,16(21),17,22-octaen-13-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C28H28O7/c1-14(2)7-8-16-22-15(9-11-27(3,4)34-22)21(30)20-25(16)32-19-13-18(29)23-17(24(19)33-26(20)31)10-12-28(5,6)35-23/h7,9-13,29-30H,8H2,1-6H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

REAWMYXWSLIYTD-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC(=CCC1=C2C(=C(C3=C1OC4=C(C5=C(C(=C4)O)OC(C=C5)(C)C)OC3=O)O)C=CC(O2)(C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C28H28O7
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Metabolomics Workbench ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
476.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
6.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
476.18350323 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
476.18350323 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
94.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
930
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 2019.01.04)

3.2 SpringerMaterials Properties

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
G4-64-150-3
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Literature

6.1 Consolidated References

7 Biological Test Results

7.1 BioAssay Results

8 Taxonomy

9 Classification

9.1 LOTUS Tree

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEMBL
    LICENSE
    Access 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.html
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. KNApSAcK Species-Metabolite Database
  4. Natural Product Activity and Species Source (NPASS)
  5. Metabolomics Workbench
  6. SpectraBase
  7. SpringerMaterials
  8. Wikidata
  9. PubChem
  10. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS