Scorpioidine
PubChem CID
6440654
Structure
Molecular Formula
Synonyms
- Scorpioidine
- 80405-18-1
- [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
- DTXSID80230303
- 2-Butenoic acid, 2-methyl-, (1S,2S)-2-hydroxy-1,3-dimethyl-2-((((1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methoxy)carbonyl)butyl ester, (2E)-
Molecular Weight
381.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-04-28
- Modify:2025-01-11
Description
Scorpioidine has been reported in Myosotis scorpioides with data available.
Chemical Structure Depiction
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-14(5)20(25,12(2)3)19(24)26-11-15-7-9-21-10-8-16(22)17(15)21/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
XDYWDZKXDBKDDT-SMLWLWDZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H31NO6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
80405-18-1
- Scorpioidine
- 80405-18-1
- [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
- DTXSID80230303
- 2-Butenoic acid, 2-methyl-, (1S,2S)-2-hydroxy-1,3-dimethyl-2-((((1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methoxy)carbonyl)butyl ester, (2E)-
- ((7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-3-methyl-2-((1S)-1-((E)-2-methylbut-2-enoyl)oxyethyl)butanoate
- (2S,3S)-4-(((1R,7ar)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methoxy)-3-hydroxy-4-oxo-3-(propan-2-yl)butan-2-yl (2E)-2-methylbut-2-enoic acid
- (2S,3S)-4-{[(1R,7ar)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methoxy}-3-hydroxy-4-oxo-3-(propan-2-yl)butan-2-yl (2E)-2-methylbut-2-enoic acid
- CHEMBL486394
- DTXCID40152794
- AKOS040734332
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
381.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
381.21513771 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
381.21513771 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
96.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
640
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
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
1
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
S29 | PHYTOTOXINS | Toxic Plant Phytotoxin (TPPT) Database | DOI:10.5281/zenodo.2652993
- 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
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxScorpioidinehttps://comptox.epa.gov/dashboard/DTXSID80230303CompTox 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/Scorpioidinehttps://www.wikidata.org/wiki/Q83110786LOTUS Treehttps://lotus.naturalproducts.net/
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Scorpioidine
- SpectraBaseScorpioidinehttps://spectrabase.com/spectrum/KftZ2PhIUhT
- WikidataScorpioidinehttps://www.wikidata.org/wiki/Q83110786
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS