Gambiriin A2
PubChem CID
16203168
Structure
Molecular Formula
Synonyms
- Gambiriin A2
- (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol
- (2S,3S)-2-(3,4-dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-2H-chromene-3,5,7-triol
- CHEMBL5220293
- CHEBI:81326
Molecular Weight
580.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-07-09
- Modify:2024-12-07
Description
Gambiriin A2 is a catechin.
Gambiriin A2 has been reported in Uncaria gambir with data available.
Chemical Structure Depiction
(2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
AAOPKIFUFWCDQZ-CXXWFMJBSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1[C@@H]([C@@H](OC2=C1C(=CC(=C2[C@@H](C3=CC(=C(C=C3)O)O)[C@H](CC4=C(C=C(C=C4O)O)O)O)O)O)C5=CC(=C(C=C5)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C30H28O12
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- Gambiriin A2
- (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol
- (2S,3S)-2-(3,4-dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-2H-chromene-3,5,7-triol
- CHEMBL5220293
- CHEBI:81326
- C17773
- Q27155264
- 76250-48-1
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
580.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
580.15807632 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
580.15807632 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
232Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
867
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
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
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 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
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Gambiriin A2https://www.wikidata.org/wiki/Q27155264LOTUS 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)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Natural Product Activity and Species Source (NPASS)
- WikidataGambiriin A2https://www.wikidata.org/wiki/Q27155264
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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