Convallagenin A 3-O-alpha-L-arabinopyranoside
PubChem CID
441883
Structure
Molecular Formula
Synonyms
- Convallagenin A 3-O-alpha-L-arabinopyranoside
- 19316-94-0
- (2S,3R,4S,5S)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
- CHEBI:3865
- DTXSID90331653
Molecular Weight
580.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-06-24
- Modify:2025-01-18
Description
Convallagenin A 3-O-alpha-L-arabinopyranoside is a triterpenoid.
Convallagenin A 3-O-alpha-L-arabinopyranoside has been reported in Convallaria majalis with data available.
Chemical Structure Depiction
(2S,3R,4S,5S)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31-,32+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CDJCQFDFKCXDKX-ZCYOMUHCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)O)C)C)OC1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C32H52O9
Computed by PubChem 2.2 (PubChem release 2021.10.14)
19316-94-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
580.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
580.36113323 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
580.36113323 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
138 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1010
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
17
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
- ChEBIConvallagenin A 3-O-alpha-L-arabinopyranosidehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3865
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Convallagenin A 3-O-alpha-L-arabinopyranosidehttps://www.wikidata.org/wiki/Q27106220LOTUS Treehttps://lotus.naturalproducts.net/
- EPA DSSToxConvallasaponin Ahttps://comptox.epa.gov/dashboard/DTXSID90331653CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlPhytochemical compoundshttp://www.genome.jp/kegg-bin/get_htext?br08003.keg
- WikidataConvallagenin A 3-O-alpha-L-arabinopyranosidehttps://www.wikidata.org/wiki/Q27106220
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS