Mitraphyllic acid
PubChem CID
193449
Structure
Molecular Formula
Synonyms
- Mitraphyllic acid
- 10126-00-8
- Isomitraphyllic acid
- (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylic acid
- Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, (19alpha)-
Molecular Weight
354.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-08-09
- Modify:2025-01-18
Description
Mitraphyllic acid has been reported in Uncaria sinensis with data available.
Chemical Structure Depiction
(1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C20H22N2O4/c1-11-13-9-22-7-6-20(15-4-2-3-5-16(15)21-19(20)25)17(22)8-12(13)14(10-26-11)18(23)24/h2-5,10-13,17H,6-9H2,1H3,(H,21,25)(H,23,24)/t11-,12-,13+,17-,20+/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
BLXUPISDXRFTCK-GALDEACFSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)O)C5=CC=CC=C5NC4=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H22N2O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
10126-00-8
- isomitraphyllic acid
- mitraphyllic acid
- Mitraphyllic acid
- 10126-00-8
- Isomitraphyllic acid
- (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylic acid
- Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, (19alpha)-
- (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro(1,4a,5,5a,7,8,10,10a-octahydropyrano(3,4-f)indolizine-6,3'-1H-indole)-4-carboxylic acid
- DTXSID80906031
- 2-Hydroxy-19-methyl-1,2-didehydroformosanan-16-carboxylic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
354.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
354.15795719 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
354.15795719 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
78.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
677
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
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.
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
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2-Hydroxy-19-methyl-1,2-didehydroformosanan-16-carboxylic acidhttps://comptox.epa.gov/dashboard/DTXSID80906031CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Mitraphyllic acidhttps://www.wikidata.org/wiki/Q82874691LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- SpectraBaseMITRAPHYLLIC-ACIDhttps://spectrabase.com/spectrum/IK8HgcqoLqB
- WikidataMitraphyllic acidhttps://www.wikidata.org/wiki/Q82874691
- 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.htmlmitraphyllic acidhttps://www.ncbi.nlm.nih.gov/mesh/67087790
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS