Np mrd loader

Record Information
Version2.0
Created at2025-03-06 15:57:15 UTC
Updated at2025-09-09 01:02:13 UTC
NP-MRD IDNP0350790
Natural Product DOIhttps://doi.org/10.57994/3774
Secondary Accession NumbersNone
Natural Product Identification
Common NameChamelauciumol I
Description Based on a literature review very few articles have been published on Chamelauciumol I.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC31H34O6
Average Mass502.6070 Da
Monoisotopic Mass502.23554 Da
IUPAC Name8-hydroxy-6-methoxy-2,2,4,4-tetramethyl-9-(2-methylpropyl)-7-[(2E)-3-phenylprop-2-enoyl]-2,3,4,9-tetrahydro-1H-xanthene-1,3-dione
Traditional Name8-hydroxy-6-methoxy-2,2,4,4-tetramethyl-9-(2-methylpropyl)-7-[(2E)-3-phenylprop-2-enoyl]-9H-xanthene-1,3-dione
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C(CC(C)C)C3=C(O2)C(C)(C)C(=O)C(C)(C)C3=O)C(O)=C1C(=O)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1/C31H34O6/c1-17(2)15-19-23-22(37-28-24(19)27(34)30(3,4)29(35)31(28,5)6)16-21(36-7)25(26(23)33)20(32)14-13-18-11-9-8-10-12-18/h8-14,16-17,19,33H,15H2,1-7H3/b14-13+
InChI KeyRTXMDMVNPDVCIK-BUHFOSPRNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)656155668@qq.comJNUHUANG QIAN2025-03-06View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)656155668@qq.comJNUHUANG QIAN2025-03-06View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)656155668@qq.comJNUHUANG QIAN2025-03-06View Spectrum
DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)656155668@qq.comJNUHUANG QIAN2025-03-06View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)656155668@qq.comJNUHUANG QIAN2025-03-06View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)656155668@qq.comJNUHUANG QIAN2025-03-06View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)656155668@qq.comJNUHUANG QIAN2025-03-06View Spectrum
1D NMR1H NMR Spectrum (1D, 400.13 MHz, CDCl3, 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, 400.13, CDCl3, simulated)656155668@qq.comJNUHUANG QIAN2025-03-06View Spectrum
Species
Species of OriginNot 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
logP7.72ChemAxon
pKa (Strongest Acidic)6.49ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity144.89 m³·mol⁻¹ChemAxon
Polarizability55.87 ųChemAxon
Number of Rings4ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References