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Pleosporalone C

PubChem CID
145720784
Structure
Pleosporalone C_small.png
Pleosporalone C_3D_Structure.png
Molecular Formula
Synonyms
  • Pleosporalone C
  • [(7S)-3-(2-hydroxy-6-methylphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate
  • ((7S)-3-(2-hydroxy-6-methylphenyl)-7-methyl-6,8-dioxoisochromen-7-yl) (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate
  • CHEMBL4459581
  • CHEBI:223005
Molecular Weight
480.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2020-01-08
  • Modify:
    2024-12-07
Description
Pleosporalone C is an azaphilone.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Pleosporalone C.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(7S)-3-(2-hydroxy-6-methylphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] (E,2S,3R)-3-acetyloxy-2,4-dimethylhex-4-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C27H28O8/c1-7-14(2)24(34-17(5)28)16(4)26(32)35-27(6)22(30)12-18-11-21(33-13-19(18)25(27)31)23-15(3)9-8-10-20(23)29/h7-13,16,24,29H,1-6H3/b14-7+/t16-,24-,27-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JIZVPYCGEUQNEV-DOZLGCNXSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C/C=C(\C)/[C@@H]([C@H](C)C(=O)O[C@]1(C(=O)C=C2C=C(OC=C2C1=O)C3=C(C=CC=C3O)C)C)OC(=O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C27H28O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Metabolomics Workbench ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
480.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.9
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
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
480.17841785 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
480.17841785 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
116Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1050
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
3
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
1
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 2019.06.18)

5 Literature

5.1 Chemical Co-Occurrences in Literature

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEBI Ontology

7.2 The Natural Products Atlas Classification

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
  2. 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
  3. Metabolomics Workbench
  4. PubChem
  5. The Natural Products Atlas
    LICENSE
    The Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.
    https://www.npatlas.org/terms
    The Natural Products Atlas Classification
    https://www.npatlas.org/
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS