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Record Information
Version1.0
Created at2022-04-28 18:26:40 UTC
Updated at2022-04-28 18:26:40 UTC
NP-MRD IDNP0073180
Secondary Accession NumbersNone
Natural Product Identification
Common NameScillascilloside E3
Description(2S,2'S,3R,4R,5S,5'S,6'R,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan]-1'(10')-en-4-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Scillascilloside E3 is found in Scilla scilloides. Based on a literature review very few articles have been published on (2S,2'S,3R,4R,5S,5'S,6'R,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan]-1'(10')-en-4-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(2S,2's,3R,4R,5S,5's,6'r,7'r,11's,15's)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecan]-1'(10')-en-4-yl acetic acidGenerator
Chemical FormulaC60H96O29
Average Mass1281.3990 Da
Monoisotopic Mass1280.60373 Da
IUPAC Name(2S,2'S,3R,4R,5S,5'S,6'R,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-4-yl acetate
Traditional Name(2S,2'S,3R,4R,5S,5'S,6'R,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-4-yl acetate
CAS Registry NumberNot Available
SMILES
CCC(=O)[C@H]1O[C@@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@@](C)(CO)[C@@H]2CC4)[C@H](C)[C@H]1OC(C)=O
InChI Identifier
InChI=1S/C60H96O29/c1-9-28(65)47-46(81-25(4)64)23(2)60(89-47)17-16-58(7)27-10-11-33-56(5,26(27)12-15-59(58,60)8)14-13-34(57(33,6)22-63)85-52-44(76)42(74)38(70)32(84-52)21-79-54-49(36(68)29(66)20-78-54)87-55-50(88-51-43(75)40(72)35(67)24(3)80-51)48(39(71)31(19-62)83-55)86-53-45(77)41(73)37(69)30(18-61)82-53/h23-24,29-55,61-63,66-77H,9-22H2,1-8H3/t23-,24+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54-,55+,56-,57+,58+,59+,60+/m1/s1
InChI KeyONRIBELPYQJOKG-FUUUNFCDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Scilla scilloidesPlant
Chemical Taxonomy
Description 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
  • Oligosaccharide
  • 14-alpha-methylsteroid
  • Steroid
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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
logP0.28ALOGPS
logP-3.2ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area448.35 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity295.97 m³·mol⁻¹ChemAxon
Polarizability132.94 ųChemAxon
Number of Rings10ChemAxon
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 Compound162906462
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available