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Record Information
Version2.0
Created at2022-09-11 13:06:45 UTC
Updated at2022-09-11 13:06:45 UTC
NP-MRD IDNP0314809
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
Description4-Hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]Tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate is found in Pestalotiopsis photiniae. Based on a literature review very few articles have been published on 4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]Tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate.
Structure
Thumb
Synonyms
ValueSource
4-Hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0,.0,]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoic acidGenerator
Chemical FormulaC30H50O7
Average Mass522.7230 Da
Monoisotopic Mass522.35565 Da
IUPAC Name4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
Traditional Name4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCC(CO)C=C(C)C(O)C(C)C(=O)OC1CCC(C)C2(C)CC3C(C)COC3(O)C3OC123
InChI Identifier
InChI=1S/C30H50O7/c1-7-8-9-10-11-22(16-31)14-18(2)25(32)21(5)26(33)36-24-13-12-20(4)28(6)15-23-19(3)17-35-30(23,34)27-29(24,28)37-27/h14,19-25,27,31-32,34H,7-13,15-17H2,1-6H3
InChI KeyGJDKYLNVBUNHAU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pestalotiopsis photiniaeLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative Parents
Substituents
  • Naphthofuran
  • Fatty alcohol
  • Beta-hydroxy acid
  • Fatty acid ester
  • Oxepane
  • Hydroxy acid
  • Fatty acyl
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Hemiacetal
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Primary 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
logP5.05ChemAxon
pKa (Strongest Acidic)10.84ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.75 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity141.64 m³·mol⁻¹ChemAxon
Polarizability59.82 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
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 Compound163063719
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]