Np mrd loader

Record Information
Version2.0
Created at2021-06-19 23:35:42 UTC
Updated at2021-06-30 00:02:22 UTC
NP-MRD IDNP0032901
Secondary Accession NumbersNone
Natural Product Identification
Common Nametubocapsenolide F
Provided ByJEOL DatabaseJEOL Logo
DescriptionTubocapsenolide F belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. tubocapsenolide F is found in Tubocapsicum anomalum. tubocapsenolide F was first documented in 2007 (Hsieh, P. -W., et al.). Based on a literature review very few articles have been published on tubocapsenolide F.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H38O7
Average Mass486.6050 Da
Monoisotopic Mass486.26175 Da
IUPAC Name(6R)-3,4-dimethyl-6-[(1S)-1-[(1S,2R,6S,7S,8S,10R,13R,14S)-6,7,8,13-tetrahydroxy-2,14-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,11(15)-dien-14-yl]ethyl]-5,6-dihydro-2H-pyran-2-one
Traditional Name(6R)-3,4-dimethyl-6-[(1S)-1-[(1S,2R,6S,7S,8S,10R,13R,14S)-6,7,8,13-tetrahydroxy-2,14-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,11(15)-dien-14-yl]ethyl]-5,6-dihydropyran-2-one
CAS Registry NumberNot Available
SMILES
[H]O[C@]1([H])C([H])([H])C2=C(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]2(O[H])[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]32C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C(C([H])([H])[H])C1([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C28H38O7/c1-13-10-20(35-25(33)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24(32)28(34)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-32,34H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24+,26+,27+,28-/m1/s1
InChI KeyDLOSDWJCKFQGFI-GENQPQHJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tubocapsicum anomalumJEOL database
    • Hsieh, P. -W., et al, J. Nat. Prod. 70, 747 (2007)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentSteroid lactones
Alternative Parents
Substituents
  • Steroid lactone
  • 4-hydroxysteroid
  • 6-hydroxysteroid
  • 5-hydroxysteroid
  • Hydroxysteroid
  • 1-oxosteroid
  • Oxosteroid
  • 16-alpha-hydroxysteroid
  • 16-hydroxysteroid
  • Dihydropyranone
  • Cyclohexenone
  • Pyran
  • Tertiary alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic alcohol
  • Carboxylic acid ester
  • Lactone
  • Ketone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen 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
logP1.72ALOGPS
logP2.02ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)12.31ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity131.03 m³·mol⁻¹ChemAxon
Polarizability51.86 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17612677
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16679813
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hsieh, P. -W., et al. (2007). Hsieh, P. -W., et al, J. Nat. Prod. 70, 747 (2007) . J. Nat. Prod..