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Record Information
Version2.0
Created at2022-05-31 16:35:35 UTC
Updated at2022-05-31 16:35:35 UTC
NP-MRD IDNP0137834
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,3,6-Trihydroxy-2-methylanthraquinone 3-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside
Description1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside, also known as 4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. 1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 1,3,6-Trihydroxy-2-methylanthraquinone 3-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside is found in Rubia cordifolia, Rubia wallichiana and Rubia yunnanensis. Based on a literature review very few articles have been published on 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside.
Structure
Thumb
Synonyms
ValueSource
4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosideChEBI
4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosideGenerator
4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosideGenerator
1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranosideGenerator
1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-α-L-rhamnopyranosyl-(1->2)-β-D-glucopyranosideGenerator
Chemical FormulaC27H30O14
Average Mass578.5230 Da
Monoisotopic Mass578.16356 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number87686-88-2
SMILES
[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(C)C(O)=C4C(=O)C5=C(C=C(O)C=C5)C(=O)C4=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3/t9-,15+,18-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChI KeyUMBHTGLJTANWCB-ICXAYODDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Rubia cordifoliaLOTUS Database
Rubia wallichianaLOTUS Database
Rubia yunnanensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentHydroxyanthraquinones
Alternative Parents
Substituents
  • Hydroxyanthraquinone
  • Phenolic glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30786449
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57335470
PDB IDNot Available
ChEBI ID69537
Good Scents IDNot Available
References
General References