Np mrd loader

Record Information
Version1.0
Created at2024-01-24 04:41:24 UTC
Updated at2024-05-14 23:06:51 UTC
NP-MRD IDNP0332435
Secondary Accession NumbersNone
Natural Product Identification
Common NameHymenotamayonin F
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC31H40O5
Average Mass492.6560 Da
Monoisotopic Mass492.28757 Da
IUPAC Name(1R,9R,10S)-10-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-4,4-dimethyl-9-(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione
Traditional Name(1R,9R,10S)-10-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-4,4-dimethyl-9-(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione
CAS Registry NumberNot Available
SMILES
[H][C@]1(CC[C@@]23CCC(C)(C)OC2=CC(=O)[C@]1(CC=C(C)C)C3=O)C1=CC(O)=C(OC)C(CC=C(C)C)=C1
InChI Identifier
InChI=1S/C31H40O5/c1-19(2)8-9-21-16-22(17-24(32)27(21)35-7)23-11-12-30-15-14-29(5,6)36-26(30)18-25(33)31(23,28(30)34)13-10-20(3)4/h8,10,16-18,23,32H,9,11-15H2,1-7H3/t23-,30+,31+/m0/s1
InChI KeyUJZFGQYUISRFSN-WQBWHMICSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)luis.guerrero@unige.chNot AvailableNot Available2024-01-24View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, CD3OD, simulated)luis.guerrero@unige.chUniversity of GenevaLuis Quiros-Guerrero, PhD2024-05-14View Spectrum
Species
Species of Origin
Species NameSourceReference
punctata
      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
logP7.01ChemAxon
pKa (Strongest Acidic)9.81ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity146.09 m³·mol⁻¹ChemAxon
Polarizability56.04 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Quiros-Guerrero LM, Marcourt L, Chaiwangrach N, Koval A, Ferreira Queiroz E, David B, Grondin A, Katanaev VL, Wolfender JL: Integration of Wnt-inhibitory activity and structural novelty scoring results to uncover novel bioactive natural products: new Bicyclo[3.3.1]non-3-ene-2,9-diones from the leaves of Hymenocardia punctata. Front Chem. 2024 Apr 4;12:1371982. doi: 10.3389/fchem.2024.1371982. eCollection 2024. [PubMed:38638877 ]