Np mrd loader

Record Information
Version2.0
Created at2023-11-29 16:07:52 UTC
Updated at2024-09-03 04:18:13 UTC
NP-MRD IDNP0332166
Natural Product DOIhttps://doi.org/10.57994/1323
Secondary Accession NumbersNone
Natural Product Identification
Common NameHyperhomanoon A
DescriptionHyperhomanoon A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Hyperhomanoon A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC31H44O5
Average Mass496.6880 Da
Monoisotopic Mass496.31887 Da
IUPAC Name(1S,2S,5R,7S,9R,11S)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-[(2S)-2-methylbutanoyl]-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione
Traditional Name(1S,2S,5R,7S,9R,11S)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-[(2S)-2-methylbutanoyl]-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@H]3C[C@@]4(CC=C(C)C)C(=O)[C@]1([C@@H](OC2(C)C)C=C(C)C)C(=O)[C@](C(=O)[C@@H](C)CC)(C4=O)C3(C)C
InChI Identifier
InChI=1S/C31H44O5/c1-11-19(6)23(32)31-25(34)29(13-12-17(2)3)16-20(27(31,7)8)15-21-28(9,10)36-22(14-18(4)5)30(21,24(29)33)26(31)35/h12,14,19-22H,11,13,15-16H2,1-10H3/t19-,20-,21-,22-,29-,30-,31-/m0/s1
InChI KeyOWPDCVMTTWKHLC-OYTRDNCJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)3354202026@qq.comhuazhong university of science and technologyTaoBo2024-05-03View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)3354202026@qq.comhuazhong university of science and technologyTaoBo2023-11-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)3354202026@qq.comhuazhong university of science and technologyTaoBo2023-11-29View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)3354202026@qq.comhuazhong university of science and technologyTaoBo2023-11-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)3354202026@qq.comhuazhong university of science and technologyTaoBo2023-11-29View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)3354202026@qq.comhuazhong university of science and technologyTaoBo2023-11-29View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)3354202026@qq.comhuazhong university of science and technologyTaoBo2023-11-29View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.132470967, CDCl3, simulated)3354202026@qq.comhuazhong university of science and technologyTaoBo2024-05-03View Spectrum
Species
Species of Origin
Species NameSourceReference
wilsonii
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Tetrahydrofuran
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP7.71ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.51 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity142.26 m³·mol⁻¹ChemAxon
Polarizability55.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
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 ReferencesNot Available