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Record Information
Version1.0
Created at2022-09-09 22:46:14 UTC
Updated at2022-09-09 22:46:15 UTC
NP-MRD IDNP0291611
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,13-dihydroxy-6-isopropyl-5-methoxy-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-1,3,5,7,10,14-hexaen-9-one
DescriptionTaxamairin D belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,13-dihydroxy-6-isopropyl-5-methoxy-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-1,3,5,7,10,14-hexaen-9-one is found in Taxus mairei. It was first documented in 2002 (PMID: 12067161). Based on a literature review very few articles have been published on Taxamairin D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H24O4
Average Mass340.4190 Da
Monoisotopic Mass340.16746 Da
IUPAC Name4,13-dihydroxy-5-methoxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1,3(8),4,6,10,14-hexaen-9-one
Traditional Name4,13-dihydroxy-6-isopropyl-5-methoxy-12,12-dimethyltricyclo[9.4.0.0^{3,8}]pentadeca-1,3(8),4,6,10,14-hexaen-9-one
CAS Registry NumberNot Available
SMILES
COC1=C(C=C2C(C=C3C=CC(O)C(C)(C)C3=CC2=O)=C1O)C(C)C
InChI Identifier
InChI=1S/C21H24O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-11,18,23-24H,1-5H3
InChI KeyXOGZLEYOOYFYAS-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
Taxus maireiLOTUS Database
Chemical Taxonomy
Description 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
  • Abeoabietane diterpenoid
  • Tropone
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Secondary alcohol
  • Ether
  • 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
logP3.29ChemAxon
pKa (Strongest Acidic)9.37ChemAxon
pKa (Strongest Basic)-0.026ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity101.24 m³·mol⁻¹ChemAxon
Polarizability38.12 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 IDC00041141
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100952781
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li SH, Zhan HJ, Yao P, Niu XM, Xiang W, Sun HD: Non-taxane compounds from the bark of Taxus yunnanensis. J Asian Nat Prod Res. 2002 Jun;4(2):147-54. doi: 10.1080/10286020290027443. [PubMed:12067161 ]
  2. LOTUS database [Link]