Np mrd loader

Record Information
Version1.0
Created at2024-05-03 03:55:43 UTC
Updated at2024-05-03 03:59:44 UTC
NP-MRD IDNP0332988
Secondary Accession NumbersNone
Natural Product Identification
Common Name7α,27-dihydroxy-1-oxo-witha-2,5,24-trienolide
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H38O5
Average Mass454.6070 Da
Monoisotopic Mass454.27192 Da
IUPAC Name6-[(1S)-1-[(4S,9aR,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
Traditional Name6-[(1S)-1-[(4S,9aR,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one
CAS Registry NumberNot Available
SMILES
C[C@@H](C1CCC2C3[C@H](O)C=C4CC=CC(=O)[C@]4(C)C3CC[C@]12C)C1CC(C)=C(CO)C(=O)O1
InChI Identifier
InChI=1S/C28H38O5/c1-15-12-23(33-26(32)18(15)14-29)16(2)19-8-9-20-25-21(10-11-27(19,20)3)28(4)17(13-22(25)30)6-5-7-24(28)31/h5,7,13,16,19-23,25,29-30H,6,8-12,14H2,1-4H3/t16-,19?,20?,21?,22+,23?,25?,27+,28-/m0/s1
InChI KeyUKCDPEQADUKCDH-LLVOSBOVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, CD3OD, simulated)570075670@qq.com黑龙江中医药大学Pan juan2024-05-03View Spectrum
Species
Species of Origin
Species NameSourceReference
stramonium
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.02ChemAxon
pKa (Strongest Acidic)14.87ChemAxon
pKa (Strongest Basic)-0.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity128.9 m³·mol⁻¹ChemAxon
Polarizability51.69 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Pan J, Liu Y, Li XY, Wang SY, Wu JT, Li MM, Guan W, Mohammed Algradi A, Kuang HX, Yang BY: Cytotoxic withanolides from the leaves of Datura stramonium L. Chem Biodivers. 2024 Feb;21(2):e202301655. doi: 10.1002/cbdv.202301655. Epub 2024 Jan 12. [PubMed:38084071 ]