Np mrd loader

Record Information
Version2.0
Created at2024-05-08 21:32:07 UTC
Updated at2024-09-03 04:21:08 UTC
NP-MRD IDNP0333079
Natural Product DOIhttps://doi.org/10.57994/2378
Secondary Accession NumbersNone
Natural Product Identification
Common Nameajucampylanoid N
Description ajucampylanoid N was first documented in 2023 (PMID: 37566645).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H34O2
Average Mass306.4900 Da
Monoisotopic Mass306.25588 Da
IUPAC Name(2Z)-2-{2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]ethyl}but-2-ene-1,4-diol
Traditional Name(2Z)-2-{2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]ethyl}but-2-ene-1,4-diol
CAS Registry NumberNot Available
SMILES
[H][C@]12CCCC(=C)[C@]1(C)CC[C@@H](C)[C@]2(C)CC\C(CO)=C\CO
InChI Identifier
InChI=1S/C20H34O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h10,16,18,21-22H,1,5-9,11-14H2,2-4H3/b17-10-/t16-,18+,19+,20+/m1/s1
InChI KeyCDILLMOUCAUBDM-MPZBOKFQSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)pengsh56@mail2.sysu.edu.cnNot AvailableNot Available2024-05-08View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
campylantha
      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
logP3.88ChemAxon
pKa (Strongest Acidic)15.02ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity93.83 m³·mol⁻¹ChemAxon
Polarizability37.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available