Record Information
Version2.0
Created at2023-12-21 12:01:52 UTC
Updated at2024-09-03 04:18:39 UTC
NP-MRD IDNP0332271
Natural Product DOIhttps://doi.org/10.57994/1466
Secondary Accession NumbersNone
Natural Product Identification
Common NameCompound 12
DescriptionCompound 12 belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Compound 12 was first documented in 2024 (PMID: 39299178). Based on a literature review a small amount of articles have been published on Compound 12 (PMID: 39273546) (PMID: 39264267) (PMID: 39261284) (PMID: 39247506).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H26O7
Average Mass414.4540 Da
Monoisotopic Mass414.16785 Da
IUPAC Name(1R,3aR,4S,7aR)-1,4-bis(3,4-dimethoxyphenyl)-hexahydro-1H-furo[3,4-c]pyran-6-one
Traditional Name(1R,3aR,4S,7aR)-1,4-bis(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]pyran-6-one
CAS Registry NumberNot Available
SMILES
[H][C@]12CO[C@@H](C3=CC(OC)=C(OC)C=C3)[C@]1([H])CC(=O)O[C@@H]2C1=CC=C(OC)C(OC)=C1
InChI Identifier
InChI=1S/C23H26O7/c1-25-17-7-5-13(9-19(17)27-3)22-15-11-21(24)30-23(16(15)12-29-22)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,22-23H,11-12H2,1-4H3/t15-,16+,22+,23-/m1/s1
InChI KeyZKZWIJKCIKFITF-JFOHNERASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)halkiku@keio.jpKeio UniversityHaruhisa Kikuchi2024-05-14View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)halkiku@keio.jpKeio UniversityHaruhisa Kikuchi2024-05-14View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)halkiku@keio.jpKeio UniversityHaruhisa Kikuchi2024-05-14View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)halkiku@keio.jpKeio UniversityHaruhisa Kikuchi2024-05-14View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
  • Furopyran
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Delta_valerolactone
  • Fatty acid ester
  • Delta valerolactone
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Oxane
  • Monocyclic benzene moiety
  • Tetrahydrofuran
  • Furan
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP2.59ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity108.52 m³·mol⁻¹ChemAxon
Polarizability44.25 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 References
  1. Sethy B, Yu ZY, Narwanti I, Upadhyay R, Lai MJ, Lee SB, Liou JP: Design, synthesis, and biological evaluation of adenosine derivatives targeting DOT1L and HAT as anti-leukemia agents. Bioorg Chem. 2024 Sep 6;153:107771. doi: 10.1016/j.bioorg.2024.107771. [PubMed:39299178 ]
  2. Dai W, Lei M, Yin Q, Nan H, Qian G: Isolation and Characterization of Novel Pueroside B Isomers and Other Bioactive Compounds from Pueraria lobata Roots: Structure Elucidation, alpha-Glucosidase, and alpha-Amylase Inhibition Studies. Int J Mol Sci. 2024 Sep 4;25(17):9602. doi: 10.3390/ijms25179602. [PubMed:39273546 ]
  3. Chen Q, Banwell MG, Gardiner MG, Lan P, Tan S: Total Syntheses of the Tropolone-Containing Sesquiterpene Olaximbriside A and Its Decarbonylated Counterpart Olaximbriside B. J Org Chem. 2024 Sep 20;89(18):13530-13539. doi: 10.1021/acs.joc.4c01738. Epub 2024 Sep 12. [PubMed:39264267 ]
  4. Shih TL, Wu TW, Chu YC, Chang CH, Hsieh YH, Tang MH, Hsu PH, Chen JJ: Flavonol-ruthenium complexes as antioxidant and anticancer agents. ChemMedChem. 2024 Sep 11:e202400313. doi: 10.1002/cmdc.202400313. [PubMed:39261284 ]
  5. Abd El-Lateef HM, Ezelarab HAA, Ali AM, Alsaggaf AT, Mahdi WA, Alshehri S, El Hamd MA, Aboelez MO: Design and evaluation of sulfadiazine derivatives as potent dual inhibitors of EGFR(WT) and EGFR(T790M): integrating biological, molecular docking, and ADMET analysis. RSC Adv. 2024 Sep 6;14(39):28608-28625. doi: 10.1039/d4ra04165h. eCollection 2024 Sep 4. [PubMed:39247506 ]