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Simplicildone K

PubChem CID
146683463
Structure
Simplicildone K_small.png
Simplicildone K_3D_Structure.png
Molecular Formula
Synonyms
  • Simplicildone K
  • 10-(((3R,3aR,9aR)-7-hydroxy-3,5,8,9a-tetramethyl-2,3,3a,4-tetrahydrofuro(2,3-b)chromen-6-yl)methyl)-3,9-dihydroxy-1,4,7-trimethylbenzo(b)(1,4)benzodioxepin-6-one
  • 10-[[(3R,3aR,9aR)-7-hydroxy-3,5,8,9a-tetramethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-6-yl]methyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
  • CHEBI:211409
  • 10-[[(3R,3aR,9aR)-7-hydroxy-3,5,8,9a-tetramethyl-2,3,3a,4-tetrahydrouro[2,3-b]chromen-6-yl]methyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
Molecular Weight
546.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2020-08-12
  • Modify:
    2024-12-06
Description
Simplicildone K is a carbonyl compound.
Simplicildone K has been reported in Simplicillium lanosoniveum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Simplicildone K.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-[[(3R,3aR,9aR)-7-hydroxy-3,5,8,9a-tetramethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-6-yl]methyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C32H34O8/c1-13-8-24(34)21(30-25(13)31(36)39-29-17(5)23(33)9-14(2)27(29)38-30)10-19-16(4)20-11-22-15(3)12-37-32(22,7)40-28(20)18(6)26(19)35/h8-9,15,22,33-35H,10-12H2,1-7H3/t15-,22+,32+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

BKGMYCGLQMQPCU-TUVZPUFFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C[C@H]1CO[C@]2([C@@H]1CC3=C(C(=C(C(=C3O2)C)O)CC4=C(C=C(C5=C4OC6=C(C(=C(C=C6C)O)C)OC5=O)C)O)C)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C32H34O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

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
546.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
546.22536804 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
546.22536804 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
115Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
959
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
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 2019.06.18)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene 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