Mallotojaponin C
PubChem CID
71658103
Structure
Molecular Formula
Synonyms
- Mallotojaponin C
- 1-(3-((3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-enyl)phenyl)methyl)-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)ethanone
- 1-[3-[[3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]ethanone
- CHEMBL2337125
- DTXSID701045321
Molecular Weight
512.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2013-08-19
- Modify:2025-01-11
Description
Mallotojaponin C has been reported in Mallotus oppositifolius with data available.
Chemical Structure Depiction
1-[3-[[3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C29H36O8/c1-14(2)9-11-18-24(32)22(16(5)30)26(34)20(28(18)36-7)13-21-27(35)23(17(6)31)25(33)19(29(21)37-8)12-10-15(3)4/h9-10,32-35H,11-13H2,1-8H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
SQDDGCHCPZMCOU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=CCC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)CC=C(C)C)OC)O)C(=O)C)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C29H36O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)
mallotojaponin C
- Mallotojaponin C
- 1-(3-((3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-enyl)phenyl)methyl)-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)ethanone
- 1-[3-[[3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]ethanone
- CHEMBL2337125
- DTXSID701045321
- Q15426203
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
512.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
512.24101810 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
512.24101810 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
134 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
775
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
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 2021.10.14)
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.
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
- 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
- EPA DSSToxMallotojaponin Chttps://comptox.epa.gov/dashboard/DTXSID701045321CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Mallotojaponin Chttps://www.wikidata.org/wiki/Q15426203LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)Mallotojaponin Chttps://bidd.group/NPASS/compound.php?compoundID=NPC16197
- Metabolomics Workbench
- SpectraBaseMALLOTOJAPONIN_C;1-METHYLENE-BIS-4-METHOXY-6-HYDROXY-3-(3,3-DIMETHYLALLYL)-2-METHOXYACETOPHENONEhttps://spectrabase.com/spectrum/59DpVomReiE
- WikidataMallotojaponin Chttps://www.wikidata.org/wiki/Q15426203
- WikipediaFimasartanhttps://en.wikipedia.org/wiki/FimasartanMallotojaponin Chttps://en.wikipedia.org/wiki/Mallotojaponin_C
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlmallotojaponin Chttps://www.ncbi.nlm.nih.gov/mesh/67581271
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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