Np mrd loader

Record Information
Version2.0
Created at2024-05-20 10:20:07 UTC
Updated at2024-11-01 00:37:39 UTC
NP-MRD IDNP0333283
Natural Product DOIhttps://doi.org/10.57994/2634
Secondary Accession NumbersNone
Natural Product Identification
Common Nameneolinulicin D
DescriptionNeolinulicin D 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 neolinulicin D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H40O6
Average Mass496.6440 Da
Monoisotopic Mass496.28249 Da
IUPAC Name(1S,4S)-6-[(2S)-5-hydroxypentan-2-yl]-1-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-7-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid
Traditional Name(1S,4S)-6-[(2S)-5-hydroxypentan-2-yl]-1-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-7-methyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](CCCO)C1=CC2=C(C=C1C)[C@@](CC[C@@H]2C(O)=O)(C(O)=O)C1=CC([C@@H](C)CCCO)=C(C)C=C1
InChI Identifier
InChI=1S/C30H40O6/c1-18(7-5-13-31)24-16-22(10-9-20(24)3)30(29(35)36)12-11-23(28(33)34)26-17-25(19(2)8-6-14-32)21(4)15-27(26)30/h9-10,15-19,23,31-32H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)/t18-,19-,23-,30-/m0/s1
InChI KeyDJCYGXRQQMXRQS-GLBAWBEUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Not AvailableTianjin University of Traditional Chinese MedicineZheng Niu2024-05-20View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Not AvailableTianjin University of Traditional Chinese MedicineZheng Niu2024-05-20View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Not AvailableTianjin University of Traditional Chinese MedicineZheng Niu2024-05-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)Not AvailableTianjin University of Traditional Chinese MedicineZheng Niu2024-05-20View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Not AvailableTianjin University of Traditional Chinese MedicineZheng Niu2024-05-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)Not AvailableTianjin University of Traditional Chinese MedicineZheng Niu2024-05-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
japonica
      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
  • 1-naphthalenecarboxylic acid or derivatives
  • 1-naphthalenecarboxylic acid
  • Tetralin
  • Fatty alcohol
  • Hydroxy fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP5.98ChemAxon
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity141.22 m³·mol⁻¹ChemAxon
Polarizability55.46 ųChemAxon
Number of Rings3ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available