Np mrd loader

Record Information
Version2.0
Created at2023-08-30 12:00:41 UTC
Updated at2024-09-03 04:16:55 UTC
NP-MRD IDNP0331783
Natural Product DOIhttps://doi.org/10.57994/0856
Secondary Accession NumbersNone
Natural Product Identification
Common Name(21R)-(23R)-Dimethoxyl-3β,(20S)-dihydroxy-19-oxo- 21,23-epoxydammar-24-ene-3-O-[α-L-rhamnopyranosyl (1→2)][β-D-xylopyranosyl(1→3)]-α-L-arabinopyranoside
Description(21R)-(23R)-Dimethoxyl-3β,(20S)-dihydroxy-19-oxo- 21,23-epoxydammar-24-ene-3-O-[α-L-rhamnopyranosyl (1→2)][β-D-xylopyranosyl(1→3)]-α-L-arabinopyranoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (21R)-(23R)-Dimethoxyl-3β,(20S)-dihydroxy-19-oxo- 21,23-epoxydammar-24-ene-3-O-[α-L-rhamnopyranosyl (1→2)][β-D-xylopyranosyl(1→3)]-α-L-arabinopyranoside was first documented in 2023 (PMID: 37611978). Based on a literature review very few articles have been published on (21R)-(23R)-Dimethoxyl-3β,(20S)-dihydroxy-19-oxo- 21,23-epoxydammar-24-ene-3-O-[α-L-rhamnopyranosyl (1→2)][β-D-xylopyranosyl(1→3)]-α-L-arabinopyranoside.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC47H76O17
Average Mass913.1080 Da
Monoisotopic Mass912.50825 Da
IUPAC Name(1S,3aR,3bR,7S,9aS)-1-[(2R,3S,5R)-3-hydroxy-2-methoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
Traditional Name(1S,3aR,3bR,7S,9aS)-1-[(2R,3S,5R)-3-hydroxy-2-methoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6-tetramethyl-dodecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
CAS Registry NumberNot Available
SMILES
CO[C@@H]1O[C@H](C[C@]1(O)[C@H]1CC[C@]2(C)C1CCC1[C@@]2(C)CCC2C(C)(C)[C@H](CC[C@]12C=O)O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=C(C)C
InChI Identifier
InChI=1S/C47H76O17/c1-22(2)17-24-18-47(56,42(57-8)61-24)26-11-14-44(6)25(26)9-10-30-45(44,7)15-12-29-43(4,5)31(13-16-46(29,30)21-48)62-41-38(64-40-36(55)34(53)32(51)23(3)60-40)37(28(50)20-59-41)63-39-35(54)33(52)27(49)19-58-39/h17,21,23-42,49-56H,9-16,18-20H2,1-8H3/t23-,24-,25?,26-,27+,28-,29?,30?,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1
InChI KeyZFVRCXKMVFZMJZ-ZUGQCMONSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)yinanzhang@njucm.edu.cnNot AvailableNot Available2024-05-08View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)yinanzhang@njucm.edu.cnNot AvailableNot Available2024-05-08View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)yinanzhang@njucm.edu.cnNot AvailableNot Available2024-05-08View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)yinanzhang@njucm.edu.cnNot AvailableNot Available2024-05-08View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)yinanzhang@njucm.edu.cnNot AvailableNot Available2024-05-08View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
pentaphyllum
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroidal glycoside
  • 20-hydroxysteroid
  • 19-oxosteroid
  • 14-alpha-methylsteroid
  • Oxosteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Fatty acyl
  • Oxane
  • Monosaccharide
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • 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
logP1.96ChemAxon
pKa (Strongest Acidic)11.86ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area252.75 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity225.49 m³·mol⁻¹ChemAxon
Polarizability99.08 ųChemAxon
Number of Rings8ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available