Np mrd loader

Record Information
Version2.0
Created at2025-08-31 02:06:37 UTC
Updated at2025-12-05 03:36:55 UTC
NP-MRD IDNP0351501
Natural Product DOIhttps://doi.org/10.57994/4548
Secondary Accession NumbersNone
Natural Product Identification
Common NameOreonudine G
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H29NO10
Average Mass503.5040 Da
Monoisotopic Mass503.17915 Da
IUPAC Name(2S,3R,4S,5R)-2-{[(1R,11R,13S)-11-hydroxy-17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0^{2,10}.0^{5,9}.0^{14,19}]docosa-2(10),3,5(9),14,16,18-hexaen-16-yl]oxy}oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5R)-2-{[(1R,11R,13S)-11-hydroxy-17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0^{2,10}.0^{5,9}.0^{14,19}]docosa-2(10),3,5(9),14,16,18-hexaen-16-yl]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
COC1=C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2[C@@H]3O[C@@H](O)C4=C(C=CC5=C4OCO5)[C@H]3N(C)CCC2=C1
InChI Identifier
InChI=1S/C25H29NO10/c1-26-6-5-11-7-16(31-2)17(35-25-21(29)20(28)14(27)9-32-25)8-13(11)22-19(26)12-3-4-15-23(34-10-33-15)18(12)24(30)36-22/h3-4,7-8,14,19-22,24-25,27-30H,5-6,9-10H2,1-2H3/t14-,19-,20+,21-,22+,24-,25+/m1/s1
InChI KeyWGPGTDPBCMCBJL-SFQKLDKOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-08-31View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-08-31View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-08-31View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-08-31View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-08-31View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-08-31View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-08-31View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Oreomecon nudicaulis
      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
logP0.66ChemAxon
pKa (Strongest Acidic)11.21ChemAxon
pKa (Strongest Basic)5.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area139.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity122.88 m³·mol⁻¹ChemAxon
Polarizability51.24 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 References