Np mrd loader

Record Information
Version2.0
Created at2023-02-08 08:01:26 UTC
Updated at2024-09-03 04:15:57 UTC
NP-MRD IDNP0331504
Natural Product DOIhttps://doi.org/10.57994/0464
Secondary Accession NumbersNone
Natural Product Identification
Common NameArteannusesoside A
Description Arteannusesoside A was first documented in 2023 (PMID: 36740572). Based on a literature review very few articles have been published on Arteannusesoside A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H34O8
Average Mass414.4950 Da
Monoisotopic Mass414.22537 Da
IUPAC Name(4S,4aS,6S,8aS)-4-hydroxy-4,8a-dimethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
Traditional Name(4S,4aS,6S,8aS)-4-hydroxy-4,8a-dimethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-5,6,7,8-tetrahydro-4aH-naphthalen-1-one
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@H](CC[C@]1(C)C(=O)C=C[C@]2(C)O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C21H34O8/c1-19(2,29-18-17(26)16(25)15(24)12(10-22)28-18)11-5-7-20(3)13(9-11)21(4,27)8-6-14(20)23/h6,8,11-13,15-18,22,24-27H,5,7,9-10H2,1-4H3/t11-,12+,13-,15+,16-,17+,18-,20-,21-/m0/s1
InChI KeyHJSVGFFCAZSMID-ZPNMNOIISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)qiguo_wu@163.comNot AvailableNot Available2024-05-11View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)qiguo_wu@163.comNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)qiguo_wu@163.comNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)qiguo_wu@163.comNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)qiguo_wu@163.comNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)qiguo_wu@163.comNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)qiguo_wu@163.comNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.11, CD3OD, simulated)Not AvailableNot AvailableNot Available2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
annua
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.28ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.31 m³·mol⁻¹ChemAxon
Polarizability43.44 ųChemAxon
Number of Rings3ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available