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Dichotomide Iii

PubChem CID
50906291
Structure
Dichotomide Iii_small.png
Dichotomide Iii_3D_Structure.png
Molecular Formula
Synonyms
  • Dichotomide Iii
  • CHEBI:70211
  • methyl (2E)-3-{[(1-acetyl-9H-beta-carbolin-3-yl)carbonyl]amino}prop-2-enoate
  • methyl(E)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate
  • methyl (2E)-3-(((1-acetyl-9H-beta-carbolin-3-yl)carbonyl)amino)prop-2-enoate
Molecular Weight
337.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2011-03-07
  • Modify:
    2025-01-25
Description
Dichotomide III is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S It has a role as a plant metabolite. It is a beta-carboline alkaloid, an organic heterotricyclic compound, a monocarboxylic acid amide, an aromatic ketone and a methyl ester.
Dichotomide Iii has been reported in Stellaria dichotoma and Stellaria dichotoma var. lanceolata with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Dichotomide Iii.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (E)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7+
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

UJECFLWSXCNVMR-BQYQJAHWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(=O)C1=C2C(=CC(=N1)C(=O)N/C=C/C(=O)OC)C3=CC=CC=C3N2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H15N3O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Metabolomics Workbench ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
337.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
337.10625597 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
337.10625597 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
101 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
577
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
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 2011.01.31)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

7 Biological Test Results

7.1 BioAssay Results

8 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

9 Classification

9.1 ChEBI Ontology

9.2 LOTUS Tree

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
  2. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  3. ChEMBL
    LICENSE
    Access 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
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. Natural Product Activity and Species Source (NPASS)
  6. Metabolomics Workbench
  7. SpectraBase
  8. Wikidata
  9. PubChem
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS