Simplicildone K
PubChem CID
146683463
Structure
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.
Chemical Structure Depiction
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)
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)
BKGMYCGLQMQPCU-TUVZPUFFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
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)
C32H34O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 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
Property Name
Property Value
Reference
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)
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
- ChEBISimplicildone Khttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:211409
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Simplicildone Khttps://www.wikidata.org/wiki/Q104937557LOTUS Treehttps://lotus.naturalproducts.net/
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsSimplicildone Khttps://www.npatlas.org/explore/compounds/NPA027059The Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics Workbench
- WikidataSimplicildone Khttps://www.wikidata.org/wiki/Q104937557
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS