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Record Information
Version2.0
Created at2022-09-10 00:17:01 UTC
Updated at2022-09-10 00:17:02 UTC
NP-MRD IDNP0292654
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,3r,4s,5s,6r)-2-{[(1r,3s,4s,7r,8s)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0³,⁸]undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Description(2R,3R,4S,5S,6R)-2-{[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0³,⁸]Undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (2r,3r,4s,5s,6r)-2-{[(1r,3s,4s,7r,8s)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0³,⁸]undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Pogostemon cablin. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0³,⁸]Undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H36O7
Average Mass400.5120 Da
Monoisotopic Mass400.24610 Da
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0^{3,8}]undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2R,3R,4S,5S,6R)-2-{[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.0^{3,8}]undecan-4-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]13O
InChI Identifier
InChI=1S/C21H36O7/c1-19(2)12-5-6-20(3)13(8-12)11(4-7-21(19,20)26)10-27-18-17(25)16(24)15(23)14(9-22)28-18/h11-18,22-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,21-/m1/s1
InChI KeyVATYYKISSHYVBZ-PABDMNKHSA-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
Pogostemon cablinLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • Hexose monosaccharide
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP0.37ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)0.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity100.48 m³·mol⁻¹ChemAxon
Polarizability43.5 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 Compound53496127
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]