Dichotomide Iii
PubChem CID
50906291
Structure
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.
Chemical Structure Depiction
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)
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)
UJECFLWSXCNVMR-BQYQJAHWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
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)
C18H15N3O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 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
- methyl (E)-3-((1-acetyl-9H-pyrido(3,4-b)indole-3-carbonyl)amino)prop-2-enoate
- methyl (E)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate
- Methyl(e)-3-((1-acetyl-9H-pyrido(3,4-b)indole-3-carbonyl)amino)prop-2-enoate
- Methyl(e)-3-((1-acetyl-9H-pyrido(3,4-b)indole-3-carbonyl)amino)prop-2-enoic acid
- Methyl(e)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoic acid
- CHEMBL1651328
- Q27138551
Property Name
Property Value
Reference
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)
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
- ChEBIDichotomide IIIhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70211
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Dichotomide Iiihttps://www.wikidata.org/wiki/Q27138551LOTUS Treehttps://lotus.naturalproducts.net/
- 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
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)Dichotomide Iiihttps://bidd.group/NPASS/compound.php?compoundID=NPC102592
- Metabolomics Workbench
- SpectraBaseDICHOTOMINE_IIIhttps://spectrabase.com/spectrum/5mTvXURcxlP
- Wikidatadichotomide IIIhttps://www.wikidata.org/wiki/Q27138551
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS