Np mrd loader

Record Information
Version2.0
Created at2024-05-11 06:33:31 UTC
Updated at2024-09-03 04:21:16 UTC
NP-MRD IDNP0333133
Natural Product DOIhttps://doi.org/10.57994/2433
Secondary Accession NumbersNone
Natural Product Identification
Common NameSinulatone A
Description Sinulatone A was first documented in 2023 (PMID: 36828101).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H22O3
Average Mass286.3710 Da
Monoisotopic Mass286.15689 Da
IUPAC Name(3S,6S)-3-[(1E)-3-oxobut-1-en-1-yl]-6-(prop-1-en-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-1,8-dione
Traditional Name(3S,6S)-3-[(1E)-3-oxobut-1-en-1-yl]-6-(prop-1-en-2-yl)-3,4,5,6,7,9-hexahydro-2H-benzo[7]annulene-1,8-dione
CAS Registry NumberNot Available
SMILES
CC(=O)\C=C\[C@@H]1CC(=O)C2=C(C1)C[C@@H](CC(=O)C2)C(C)=C
InChI Identifier
InChI=1S/C18H22O3/c1-11(2)14-8-15-6-13(5-4-12(3)19)7-18(21)17(15)10-16(20)9-14/h4-5,13-14H,1,6-10H2,2-3H3/b5-4+/t13-,14-/m0/s1
InChI KeyMTJLZHIHBKYGLJ-CTXXGXLOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
scabra
      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
logP2.67ChemAxon
pKa (Strongest Acidic)13.73ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.16 m³·mol⁻¹ChemAxon
Polarizability31.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available