Np mrd loader

Record Information
Version2.0
Created at2023-02-08 04:02:10 UTC
Updated at2024-09-03 04:15:56 UTC
NP-MRD IDNP0331500
Natural Product DOIhttps://doi.org/10.57994/0460
Secondary Accession NumbersNone
Natural Product Identification
Common NameWeizhouochrone A
Description Weizhouochrone A was first documented in 2022 (PMID: 35792821). Based on a literature review very few articles have been published on Weizhouochrone A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H32O2
Average Mass400.5620 Da
Monoisotopic Mass400.24023 Da
IUPAC Name(1R,2R,10S,11S)-1,2,7,14-tetramethyl-5,16-bis(propan-2-yl)pentacyclo[9.7.0.0^{2,10}.0^{3,8}.0^{13,18}]octadeca-3(8),4,6,13(18),14,16-hexaene-9,12-dione
Traditional Name(1R,2R,10S,11S)-5,16-diisopropyl-1,2,7,14-tetramethylpentacyclo[9.7.0.0^{2,10}.0^{3,8}.0^{13,18}]octadeca-3(8),4,6,13(18),14,16-hexaene-9,12-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]12C(=O)C3=C(C=C(C=C3C)C(C)C)[C@]1(C)[C@@]1(C)C3=C(C(=O)[C@@]21[H])C(C)=CC(=C3)C(C)C
InChI Identifier
InChI=1S/C28H32O2/c1-13(2)17-9-15(5)21-19(11-17)27(7)23(25(21)29)24-26(30)22-16(6)10-18(14(3)4)12-20(22)28(24,27)8/h9-14,23-24H,1-8H3/t23-,24-,27+,28+/m1/s1
InChI KeyXYIDJOORLVFHFG-ZBVBGGFBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
1D NMR2H NMR Spectrum (1D, 92 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)xli@fmp-berlin.deNot AvailableNot Available2024-05-12View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, simulated)Not AvailableNot AvailableNot Available2024-05-12View Spectrum
Species
Species of Origin
Species NameSourceReference
ochracea
      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
logP6.74ChemAxon
pKa (Strongest Acidic)13.91ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity123.1 m³·mol⁻¹ChemAxon
Polarizability47.51 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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