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Record Information
Version2.0
Created at2022-09-12 03:04:14 UTC
Updated at2022-09-12 03:04:14 UTC
NP-MRD IDNP0323565
Secondary Accession NumbersNone
Natural Product Identification
Common Name[4-(dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid
Description2-[4-(Dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. [4-(dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid is found in Sorangium cellulosum. 2-[4-(Dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2-[4-(Dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetateGenerator
Chemical FormulaC30H47NO5
Average Mass501.7080 Da
Monoisotopic Mass501.34542 Da
IUPAC Name2-[4-(dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid
Traditional Name[4-(dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CCC1OC(CC=C1C)C(C)=CC(C)C=CC1C(C)C1C=CC1OC(CC(O)=O)CC(C1O)N(C)C
InChI Identifier
InChI=1S/C30H47NO5/c1-8-26-19(3)10-13-27(36-26)20(4)15-18(2)9-11-23-21(5)24(23)12-14-28-30(34)25(31(6)7)16-22(35-28)17-29(32)33/h9-12,14-15,18,21-28,30,34H,8,13,16-17H2,1-7H3,(H,32,33)
InChI KeyKLTHMLORYIRDPP-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
Sorangium cellulosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Monosaccharide
  • Oxane
  • Pyran
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Amino acid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP4.26ALOGPS
logP1.8ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)9.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity147.56 m³·mol⁻¹ChemAxon
Polarizability59.66 ųChemAxon
Number of Rings3ChemAxon
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 Compound73159241
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]