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Record Information
Version2.0
Created at2022-09-12 14:41:35 UTC
Updated at2022-09-12 14:41:35 UTC
NP-MRD IDNP0329872
Secondary Accession NumbersNone
Natural Product Identification
Common Name10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate
Description10'-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-4-yl 4-hydroxybenzoate 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. 10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate is found in Breynia fruticosa. 10'-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-4-yl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
10'-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0,]dodecane]-4-yl 4-hydroxybenzoic acidGenerator
10'-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoic acidGenerator
Chemical FormulaC34H46O19S
Average Mass790.7800 Da
Monoisotopic Mass790.23540 Da
IUPAC Name10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoate
Traditional Name10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoate
CAS Registry NumberNot Available
SMILES
CC1COC2(CC1OC(=O)C1=CC=C(O)C=C1)OC1C3C(CC(O)C1(O)C2=O)C(CS3=O)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C34H46O19S/c1-12-10-47-33(8-17(12)49-29(43)14-3-5-15(36)6-4-14)32(44)34(45)20(37)7-16-19(11-54(46)27(16)28(34)53-33)51-31-26(24(41)21(38)13(2)48-31)52-30-25(42)23(40)22(39)18(9-35)50-30/h3-6,12-13,16-28,30-31,35-42,45H,7-11H2,1-2H3
InChI KeyWUZPPQVIOBHGNW-UHFFFAOYSA-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
Breynia fruticosaLOTUS 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
  • P-hydroxybenzoic acid alkyl ester
  • P-hydroxybenzoic acid ester
  • O-glycosyl compound
  • Disaccharide
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoyl
  • Ketal
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • 3-furanone
  • Thiolane
  • Tetrahydrofuran
  • Tertiary alcohol
  • Cyclic alcohol
  • Carboxylic acid ester
  • Sulfoxide
  • Secondary alcohol
  • Ketone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Sulfinyl compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • 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
logP-0.68ALOGPS
logP-2.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area297.89 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity176.63 m³·mol⁻¹ChemAxon
Polarizability76.54 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
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 Compound73307092
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]