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Isochromophilone X

PubChem CID
139583930
Structure
Isochromophilone X_small.png
Isochromophilone X_3D_Structure.png
Molecular Formula
Synonyms
  • Isochromophilone X
  • (E)-5-[(7S)-5-chloro-3-[(3E)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl]oxy-3-methyl-5-oxopent-3-enoic acid
  • (3E)-5-(((7S)-5-chloro-3-((1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl)-2-(2-hydroxyethyl)-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl)oxy)-3-methyl-5-oxopent-3-enoate
  • (3E)-5-{[(7S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl]oxy}-3-methyl-5-oxopent-3-enoate
  • (E)-5-((7S)-5-chloro-3-((3E)-3,5-dimethylhepta-1,3-dienyl)-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl)oxy-3-methyl-5-oxopent-3-enoic acid
Molecular Weight
518.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-11-04
  • Modify:
    2024-12-07
Description
Isochromophilone X is an azaphilone.
Isochromophilone X has been reported in Bartalinia robillardoides with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Isochromophilone X.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-5-[(7S)-5-chloro-3-[(3E)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl]oxy-3-methyl-5-oxopent-3-enoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C27H32ClNO7/c1-6-16(2)11-17(3)7-8-19-14-20-21(15-29(19)9-10-30)25(34)27(5,26(35)24(20)28)36-23(33)13-18(4)12-22(31)32/h7-8,11,13-16,30H,6,9-10,12H2,1-5H3,(H,31,32)/b8-7?,17-11+,18-13+/t16?,27-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ZRVRVSKUBHAMCG-KZIBRQSFSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC(C)/C=C(\C)/C=CC1=CC2=C(C(=O)[C@@](C(=O)C2=CN1CCO)(C)OC(=O)/C=C(\C)/CC(=O)O)Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C27H32ClNO7
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.3.3 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
518.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
517.1867301 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
517.1867301 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
121Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1140
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
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
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 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Disease Co-Occurrences in Literature

6 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

7 Classification

7.1 ChEBI Ontology

7.2 The Natural Products Atlas Classification

7.3 LOTUS Tree

7.4 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS