Np mrd loader

Record Information
Version2.0
Created at2022-04-27 22:47:51 UTC
Updated at2022-04-27 22:47:51 UTC
NP-MRD IDNP0051426
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-O-Methylvisamminol
Description5-O-methylvisamminol belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system. Thus, 5-O-methylvisamminol is considered to be an aromatic polyketide. 5-O-Methylvisamminol is found in Angelica japonica, Ledebouriella seseloides, Prionosciadium thapsoides and Saposhnikovia divaricata. 5-O-Methylvisamminol was first documented in 2021 (PMID: 34951222). Based on a literature review a small amount of articles have been published on 5-o-methylvisamminol (PMID: 35165529) (PMID: 34951219) (PMID: 34415362) (PMID: 34047101).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H18O5
Average Mass290.3150 Da
Monoisotopic Mass290.11542 Da
IUPAC Name(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2H,3H,5H-furo[3,2-g]chromen-5-one
Traditional Name5-O-methylvisamminol
CAS Registry NumberNot Available
SMILES
COC1=C2C(=O)C=C(C)OC2=CC2=C1C[C@H](O2)C(C)(C)O
InChI Identifier
InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1
InChI KeyDGFLRNOCLJGHLY-ZDUSSCGKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Angelica japonicaLOTUS Database
Ledebouriella seseloidesPlant
Prionosciadium thapsoidesLOTUS Database
Saposhnikovia divaricataPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentFuranochromones
Alternative Parents
Substituents
  • Furanochromone
  • Coumaran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Vinylogous ester
  • Ether
  • Oxacycle
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.76ALOGPS
logP1.66ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)14.25ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.36 m³·mol⁻¹ChemAxon
Polarizability30.74 ųChemAxon
Number of Rings3ChemAxon
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 IDC00002438
Chemspider ID390538
KEGG Compound IDC09016
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441970
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wang L, Du Z, Guan Y, Wang B, Pei Y, Zhang L, Fang M: Identifying absorbable bioactive constituents of Yupingfeng Powder acting on COVID-19 through integration of UPLC-Q/TOF-MS and network pharmacology analysis. Chin Herb Med. 2022 Apr;14(2):283-293. doi: 10.1016/j.chmed.2022.02.001. Epub 2022 Feb 9. [PubMed:35165529 ]
  2. Gao M, Yang RC, Liu Q, Lei W, Rao ZL, Zeng N: [Mechanism of Jingfang Granules in relieving alcohol and protecting liver based on bioinformatics technology]. Zhongguo Zhong Yao Za Zhi. 2021 Nov;46(21):5683-5692. doi: 10.19540/j.cnki.cjcmm.20210721.401. [PubMed:34951222 ]
  3. Zhang JH, Lin TF, Zhang Y, Chen XH, Liu B, Jiang YY: [Calibration on chromone reference extract and application on quality control of Saposhnikoviae Radix]. Zhongguo Zhong Yao Za Zhi. 2021 Nov;46(21):5658-5664. doi: 10.19540/j.cnki.cjcmm.20210511.302. [PubMed:34951219 ]
  4. Hu G, Li X, Zhang J, Zhang L, Qi J, Yu B: An integrated strategy for the identification and screening of anti-allergy components from natural products based on calcium fluctuations and cell extraction coupled with HPLC-Q-TOF-MS. Anal Bioanal Chem. 2021 Oct;413(25):6253-6266. doi: 10.1007/s00216-021-03580-5. Epub 2021 Aug 20. [PubMed:34415362 ]
  5. Guo M, An Q, Shen YJ, Zhao DH, Guo L, Zheng YG, Zhang D: [Quality evaluation of Saposhnikoviae Radix based on QAMS combined with information entropy-response surface method]. Zhongguo Zhong Yao Za Zhi. 2021 May;46(10):2537-2546. doi: 10.19540/j.cnki.cjcmm.20201013.201. [PubMed:34047101 ]