Np mrd loader

Record Information
Version2.0
Created at2023-10-23 12:02:04 UTC
Updated at2024-09-03 04:17:43 UTC
NP-MRD IDNP0332013
Natural Product DOIhttps://doi.org/10.57994/1141
Secondary Accession NumbersNone
Natural Product Identification
Common Nameamphicordin D
DescriptionAmphicordin D belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. amphicordin D was first documented in 2023 (PMID: 37967166). Based on a literature review very few articles have been published on amphicordin D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H26O7
Average Mass366.4100 Da
Monoisotopic Mass366.16785 Da
IUPAC Name(1R,3S,10R,11S,14R)-10-methoxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.0^{1,3}.0^{4,9}]pentadec-4(9)-en-14-yl acetate
Traditional Name(1R,3S,10R,11S,14R)-10-methoxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.0^{1,3}.0^{4,9}]pentadec-4(9)-en-14-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@@]12OC(C)(C)[C@@H](C[C@@]11O[C@H]1C1=C([C@H]2OC)C(=O)CC(C)(C)O1)OC(C)=O
InChI Identifier
InChI=1S/C19H26O7/c1-9(20)23-11-8-19-15(25-18(11,4)5)13(22-6)12-10(21)7-17(2,3)24-14(12)16(19)26-19/h11,13,15-16H,7-8H2,1-6H3/t11-,13-,15+,16+,19-/m1/s1
InChI KeyDNYAMYJCZDCTFO-OZASHDCVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)617572349@qq.comNot AvailableNot Available2024-05-04View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)617572349@qq.comNot AvailableNot Available2024-05-04View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)617572349@qq.comNot AvailableNot Available2024-05-04View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)617572349@qq.comNot AvailableNot Available2024-05-04View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)617572349@qq.comNot AvailableNot Available2024-05-04View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)617572349@qq.comNot AvailableNot Available2024-05-04View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)617572349@qq.comNot AvailableNot Available2024-05-04View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400, CDCl3, simulated)617572349@qq.comSYSUjiangmh2024-05-04View Spectrum
Species
Species of Origin
Species NameSourceReference
felina
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Dihydropyranone
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Oxane
  • Monosaccharide
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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
logP0.62ChemAxon
pKa (Strongest Acidic)19.99ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area83.59 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity90.51 m³·mol⁻¹ChemAxon
Polarizability37.61 ųChemAxon
Number of Rings4ChemAxon
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 References
  1. Jiang M, Wu Q, Guo H, Lu X, Chen S, Liu L, Chen S: Shikimate-Derived Meroterpenoids from the Ascidian-Derived Fungus Amphichorda felina SYSU-MS7908 and Their Anti-Glioma Activity. J Nat Prod. 2023 Dec 22;86(12):2651-2660. doi: 10.1021/acs.jnatprod.3c00664. Epub 2023 Nov 15. [PubMed:37967166 ]