Np mrd loader

Record Information
Version2.0
Created at2024-01-04 04:37:38 UTC
Updated at2024-09-03 04:18:46 UTC
NP-MRD IDNP0332311
Natural Product DOIhttps://doi.org/10.57994/1513
Secondary Accession NumbersNone
Natural Product Identification
Common Nametetrapetalone I
DescriptionTetrapetalone I belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on tetrapetalone I.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H31NO7
Average Mass457.5230 Da
Monoisotopic Mass457.21005 Da
IUPAC Name(6S,9S,10R,11S,16S)-5,16-dihydroxy-11-{[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-4,6,8,10-tetramethyl-2-azatetracyclo[7.6.1.0^{2,6}.0^{12,16}]hexadeca-1(15),4,7,12-tetraene-3,14-dione
Traditional Name(6S,9S,10R,11S,16S)-5,16-dihydroxy-11-{[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-4,6,8,10-tetramethyl-2-azatetracyclo[7.6.1.0^{2,6}.0^{12,16}]hexadeca-1(15),4,7,12-tetraene-3,14-dione
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@@H](C)[C@H](O[C@H]3CC[C@@H](O)[C@@H](C)O3)C3=CC(=O)C=C(N4C(=O)C(C)=C(O)[C@]4(C)C=C1C)[C@]23O
InChI Identifier
InChI=1S/C25H31NO7/c1-11-10-24(5)22(29)13(3)23(30)26(24)18-9-15(27)8-16-21(12(2)20(11)25(16,18)31)33-19-7-6-17(28)14(4)32-19/h8-10,12,14,17,19-21,28-29,31H,6-7H2,1-5H3/t12-,14-,17-,19+,20-,21+,24+,25+/m1/s1
InChI KeySLVVFYGKDQTJEL-APVQKDNXSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)wanghaoxin@sdu.edu.cnNot AvailableNot Available2024-01-04View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)wanghaoxin@sdu.edu.cnNot AvailableNot Available2024-01-04View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)wanghaoxin@sdu.edu.cnNot AvailableNot Available2024-01-04View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)wanghaoxin@sdu.edu.cnNot AvailableNot Available2024-01-04View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)wanghaoxin@sdu.edu.cnNot AvailableNot Available2024-01-04View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative Parents
Substituents
  • Terpene glycoside
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Azepine
  • Oxane
  • Vinylogous amide
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Tertiary carboxylic acid amide
  • Tertiary alcohol
  • Pyrroline
  • Enone
  • Cyclic alcohol
  • Acryloyl-group
  • Cyclic ketone
  • Secondary alcohol
  • Lactam
  • Ketone
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • 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
logP0.56ChemAxon
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area116.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity122.86 m³·mol⁻¹ChemAxon
Polarizability47.05 ųChemAxon
Number of Rings5ChemAxon
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 ReferencesNot Available