N-Methylcoclaurine
PubChem CID
2752274
Structure
Molecular Formula
Synonyms
- N-Methylcoclaurine
- DL-N-methylcoclaurine
- METHYL COCLAURINE
- 1472-62-4
- ( inverted exclamation markA)-N-Methylcoclaurine
Molecular Weight
299.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-07-19
- Modify:2024-12-28
Description
N-Methylcoclaurine has been reported in Stephania tetrandra, Berberis iliensis, and other organisms with data available.
Chemical Structure Depiction
1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
BOKVLBSSPUTWLV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C18H21NO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- N-Methylcoclaurine
- DL-N-methylcoclaurine
- METHYL COCLAURINE
- 1472-62-4
- ( inverted exclamation markA)-N-Methylcoclaurine
- 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
- 1-[(4-Hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
- Spectrum_000537
- SpecPlus_000023
- Spectrum3_001333
- Spectrum4_001494
- Spectrum5_000227
- BSPBio_003085
- KBioGR_002127
- KBioSS_001017
- DivK1c_006119
- CHEMBL453292
- SCHEMBL12807819
- KBio1_001063
- KBio2_001017
- KBio2_003585
- KBio2_006153
- KBio3_002305
- Coclaurine, N-methyl derivative of
- BDBM50478459
- AKOS004902126
- NCGC00094788-01
- NCGC00094788-02
- HY-155879
- CS-0889599
- AE-508/21132042
- BRD-A96046954-001-01-9
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
299.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
299.15214353 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
299.15214353 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52.9Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
356
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2019.01.04)
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 Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BOKVLBSSPUTWLV-UHFFFAOYSA-N
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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- FooDBLICENSEFooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.https://foodb.ca/about(S)-N-methylcoclaurinehttps://foodb.ca/compounds/FDB030172
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database(RS)-N-Methylcoclaurinehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00059998
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/N-Methylcoclaurinehttps://www.wikidata.org/wiki/Q104253177LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)Methyl Coclaurinehttps://bidd.group/NPASS/compound.php?compoundID=NPC321505
- Metabolomics Workbench
- SpectraBaseN-Methyl-coclaurinehttps://spectrabase.com/spectrum/6lMMywndYYW
- WikidataN-Methylcoclaurinehttps://www.wikidata.org/wiki/Q104253177
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 399248764https://pubchem.ncbi.nlm.nih.gov/substance/399248764
CONTENTS