Peoniflorin
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Peoniflorin
- DrugBank Accession Number
- DB16288
- Background
Peoniflorin is under investigation in clinical trial NCT02878863 (Paeoniflorin Combination of Hepatoprotective Drugs Versus Hepatoprotective Drugs Only for Auto-immune Hepatitis).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 480.466
Monoisotopic: 480.163161722 - Chemical Formula
- C23H28O11
- Synonyms
- Paeoniflorin
- External IDs
- NSC-178886
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 21AIQ4EV64
- CAS number
- 23180-57-6
- InChI Key
- YKRGDOXKVOZESV-WRJNSLSBSA-N
- InChI
- InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
- IUPAC Name
- [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl benzoate
- SMILES
- [H][C@@]12C[C@@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]1(COC(=O)C1=CC=CC=C1)[C@@]1([H])O[C@]2(O)C[C@]3(C)O1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C09959
- ChemSpider
- 390957
- 2288155
- ChEBI
- 7889
- ChEMBL
- CHEMBL4303209
- ZINC
- ZINC000008234328
- Wikipedia
- Paeoniflorin
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Withdrawn Treatment Autoimmune Hepatitis 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 5.32 mg/mL ALOGPS logP -0.74 ALOGPS logP -0.39 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 11.54 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 164.37 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 109.3 m3·mol-1 Chemaxon Polarizability 0 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0gba-0409000000-a0c993a010c41832fe2b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-3900000000-00a88eb23704f85e8ac9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0509600000-10ecd08f7277b73822ec Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9300000000-2b146144403b298ba656 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000200000-15be7508508c01ae0336 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-4903000000-a18505c8f71427840d70 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.8794431 predictedDarkChem Lite v0.1.0 [M-H]- 187.69795 predictedDeepCCS 1.0 (2019) [M+H]+ 214.6064431 predictedDarkChem Lite v0.1.0 [M+H]+ 189.78337 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.0844431 predictedDarkChem Lite v0.1.0 [M+Na]+ 195.7402 predictedDeepCCS 1.0 (2019)
Drug created at December 15, 2020 18:17 / Updated at January 15, 2022 11:30