Np mrd loader

Record Information
Version2.0
Created at2024-05-11 16:54:40 UTC
Updated at2024-09-03 04:21:20 UTC
NP-MRD IDNP0333151
Natural Product DOIhttps://doi.org/10.57994/2451
Secondary Accession NumbersNone
Natural Product Identification
Common NameRaufiayunesin A
Description Raufiayunesin A was first documented in 2023 (PMID: 37716419). Based on a literature review a small amount of articles have been published on Speciogynine (PMID: 39189504) (PMID: 38842220) (PMID: 38569366) (PMID: 38489958).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H24N2O4
Average Mass368.4330 Da
Monoisotopic Mass368.17361 Da
IUPAC Name(1'S,2S,3R,14'R,16'S,19'R)-6'-methoxy-3,20'-dimethyl-17'-oxa-10',20'-diazaspiro[oxirane-2,15'-pentacyclo[14.3.1.0^{3,11}.0^{4,9}.0^{14,19}]icosane]-3'(11'),4',6',8'-tetraen-12'-one
Traditional Name(1'S,2S,3R,14'R,16'S,19'R)-6'-methoxy-3,20'-dimethyl-17'-oxa-10',20'-diazaspiro[oxirane-2,15'-pentacyclo[14.3.1.0^{3,11}.0^{4,9}.0^{14,19}]icosane]-3'(11'),4',6',8'-tetraen-12'-one
CAS Registry NumberNot Available
SMILES
[H][C@]12CC3=C(NC4=CC=C(OC)C=C34)C(=O)C[C@]3([H])[C@@]1([H])CO[C@]([H])(N2C)[C@]31O[C@@H]1C
InChI Identifier
InChI=1S/C21H24N2O4/c1-10-21(27-10)15-8-18(24)19-13(7-17-14(15)9-26-20(21)23(17)2)12-6-11(25-3)4-5-16(12)22-19/h4-6,10,14-15,17,20,22H,7-9H2,1-3H3/t10-,14-,15-,17+,20+,21-/m1/s1
InChI KeyBDSWMRIFIBSETF-HGEBQDRNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)qinmalong@163.comNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)qinmalong@163.comNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)qinmalong@163.comNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)qinmalong@163.comNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)qinmalong@163.comNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)qinmalong@163.comNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)qinmalong@163.comNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)qinmalong@163.comNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
yunnanensis
      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
logP1.75ChemAxon
pKa (Strongest Acidic)13.68ChemAxon
pKa (Strongest Basic)5.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity99.37 m³·mol⁻¹ChemAxon
Polarizability39.59 ųChemAxon
Number of Rings6ChemAxon
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
  1. Garba SA, Shaari K, Abdul Manap MR, Lee SY, Abdulazeez I, Mohd Faudzi SM: Quantitative analysis of selected alkaloids of Mitragyna speciosa using (1)H quantitative nuclear magnetic resonance spectroscopy. Magn Reson Chem. 2024 Aug 27. doi: 10.1002/mrc.5477. [PubMed:39189504 ]
  2. Karunakaran T, Vicknasingam B, Chawarski MC: Phytochemical analysis of water and ethanol liquid extracts prepared using freshly harvested leaves of Mitragyna speciosa (Korth.). Nat Prod Res. 2024 Jun 6:1-8. doi: 10.1080/14786419.2024.2362428. [PubMed:38842220 ]
  3. Liang Z, Guo Y, Ellin N, King TI, Berthold EC, Mukhopadhyay S, Sharma A, McCurdy CR, Prentice BM: Formation of multiple ion types during MALDI imaging mass spectrometry analysis of Mitragyna speciosa alkaloids in dosed rat brain tissue. Talanta. 2024 Jul 1;274:125923. doi: 10.1016/j.talanta.2024.125923. Epub 2024 Mar 21. [PubMed:38569366 ]
  4. Ameline A, Gheddar L, Arbouche N, Blanchot A, Raul JS, Kintz P: Testing for Kratom alkaloids in fingernail clippings - not only mitragynine. J Pharm Biomed Anal. 2024 Jun 15;243:116078. doi: 10.1016/j.jpba.2024.116078. Epub 2024 Mar 1. [PubMed:38489958 ]
  5. Melchert PW, Zhang Q, Mukhopadhyay S, Kanumuri SRR, McCurdy CR, Markowitz JS: An in vitro evaluation of kratom (Mitragyna speciosa) on the catalytic activity of carboxylesterase 1 (CES1). Chem Biol Interact. 2023 Oct 1;384:110715. doi: 10.1016/j.cbi.2023.110715. Epub 2023 Sep 15. [PubMed:37716419 ]