Np mrd loader

Record Information
Version2.0
Created at2024-12-28 10:54:12 UTC
Updated at2025-07-31 01:09:33 UTC
NP-MRD IDNP0350575
Natural Product DOIhttps://doi.org/10.57994/3551
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-trans-[2"-O-(α-L-rhamnopyranosyl)]-ethenyl-7-O-methyl-apigenin
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H24O10
Average Mass472.4460 Da
Monoisotopic Mass472.13695 Da
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(1E)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}ethenyl]-4H-chromen-4-one
Traditional Name5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(1E)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}ethenyl]chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(\C=C\O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C24H24O10/c1-11-20(27)22(29)23(30)24(33-11)32-8-7-14-17(31-2)10-18-19(21(14)28)15(26)9-16(34-18)12-3-5-13(25)6-4-12/h3-11,20,22-25,27-30H,1-2H3/b8-7+/t11-,20-,22+,23-,24+/m0/s1
InChI KeyHHOWIUOKVJKQGB-ZRMLJEBXSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)2283118640@qq.comShenzhen UniversityLu lanyi2024-12-28View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)2283118640@qq.comShenzhen UniversityLu lanyi2024-12-28View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)2283118640@qq.comShenzhen UniversityLu lanyi2024-12-28View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)2283118640@qq.comShenzhen UniversityLu lanyi2024-12-28View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)2283118640@qq.comShenzhen UniversityLu lanyi2024-12-28View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)2283118640@qq.comShenzhen UniversityLu lanyi2024-12-28View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, C2D6OS, simulated)2283118640@qq.comShenzhen UniversityLu lanyi2024-12-28View Spectrum
Species
Species of Origin
Species NameSourceReference
Drymaria Drymaria cordata
      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
logP1.74ChemAxon
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity119.93 m³·mol⁻¹ChemAxon
Polarizability47.79 ųChemAxon
Number of Rings4ChemAxon
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 References