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Record Information
Version2.0
Created at2022-09-10 01:34:49 UTC
Updated at2022-09-10 01:34:49 UTC
NP-MRD IDNP0293526
Secondary Accession NumbersNone
Natural Product Identification
Common Name(8s,9s,10s,11r)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2z)-2-methylbut-2-enoate
Description(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (8s,9s,10s,11r)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2z)-2-methylbut-2-enoate is found in Kadsura heteroclita. Based on a literature review very few articles have been published on (8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2Z)-2-methylbut-2-enoate.
Structure
Thumb
Synonyms
ValueSource
(8S,9S,10S,11R)-9-Hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0,.0,]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2Z)-2-methylbut-2-enoic acidGenerator
Chemical FormulaC31H38O11
Average Mass586.6340 Da
Monoisotopic Mass586.24141 Da
IUPAC Name(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2Z)-2-methylbut-2-enoate
Traditional Name(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CCC(=O)O[C@@H]1[C@H](C)[C@](C)(O)[C@@H](OC(=O)C(\C)=C/C)C2=CC(OC)=C(OC)C(OC)=C2C2=C1C=C1OCOC1=C2OC
InChI Identifier
InChI=1S/C31H38O11/c1-10-15(3)30(33)42-29-18-13-19(35-6)25(36-7)27(37-8)23(18)22-17(12-20-26(28(22)38-9)40-14-39-20)24(41-21(32)11-2)16(4)31(29,5)34/h10,12-13,16,24,29,34H,11,14H2,1-9H3/b15-10-/t16-,24+,29-,31-/m0/s1
InChI KeyCZJGIRIZNYBNHX-QCWIFORLSA-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
Kadsura heteroclitaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Dibenzocyclooctane lignan
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Benzenoid
  • Tertiary alcohol
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Oxacycle
  • Carboxylic acid derivative
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP4.57ChemAxon
pKa (Strongest Acidic)13.59ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area128.21 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity151.31 m³·mol⁻¹ChemAxon
Polarizability60.21 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163186261
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]