Preussilide C
PubChem CID
132489954
Structure
Molecular Formula
Synonyms
- Preussilide C
- (2E,4E,6E)-7-[(1R,6R,8S,8aS)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid
- Preubetailide C
- (2E,4E,6E)-7-((1R,6R,8S,8aS)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl)-4,6-dimethylhepta-2,4,6-trienoic acid
- CHEMBL4126187
Molecular Weight
396.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2018-04-06
- Modify:2025-01-18
Description
Preubetailide C is a monoterpenoid.
Chemical Structure Depiction
(2E,4E,6E)-7-[(1R,6R,8S,8aS)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C25H32O4/c1-14(7-8-23(27)28)9-15(2)10-22-21(13-18(5)26)16(3)11-20-12-17(4)25(29)19(6)24(20)22/h7-11,17,19,22,24H,12-13H2,1-6H3,(H,27,28)/b8-7+,14-9+,15-10+/t17-,19+,22+,24+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
MSPOBTULOAJOIR-DMMUAFCBSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@@H]1CC2=CC(=C([C@@H]([C@H]2[C@@H](C1=O)C)/C=C(\C)/C=C(\C)/C=C/C(=O)O)CC(=O)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C25H32O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- Preussilide C
- (2E,4E,6E)-7-[(1R,6R,8S,8aS)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid
- Preubetailide C
- (2E,4E,6E)-7-((1R,6R,8S,8aS)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl)-4,6-dimethylhepta-2,4,6-trienoic acid
- CHEMBL4126187
- CHEBI:207487
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
396.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.8
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
396.23005950 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
396.23005950 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
71.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
863
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
4
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
3
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 2016.09.28)
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
- ChEBIPreubetailide Chttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:207487
- ChEMBLLICENSEAccess 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
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbench
- Natural Product Activity and Species Source (NPASS)
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsPreussilide Chttps://www.npatlas.org/explore/compounds/NPA022316The Natural Products Atlas Classificationhttps://www.npatlas.org/
- WikidataPreussilide Chttps://www.wikidata.org/wiki/Q105171329
- PubChem
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/LOTUS Treehttps://lotus.naturalproducts.net/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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