Hesperidin methylchalcone
Star1
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Hesperidin methylchalcone
- DrugBank Accession Number
- DB15943
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 624.592
Monoisotopic: 624.205420459 - Chemical Formula
- C29H36O15
- Synonyms
- Hesperidin methyl chalcone
- External IDs
- 246-128-2
- EINECS 246-128-2
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
- 4T2GVA922X
- CAS number
- 24292-52-2
- InChI Key
- FDHNLHLOJLLXDH-JIYHLSBYSA-N
- InChI
- InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
- IUPAC Name
- (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one
- SMILES
- COC1=CC=C(\C=C\C(=O)C2=C(OC)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O)C=C1O
References
- General References
- Not Available
- External Links
- ChemSpider
- 4941177
- 72086
- ZINC
- ZINC000006920436
Clinical Trials
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 0.816 mg/mL ALOGPS logP 0.28 ALOGPS logP 0.32 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 7.14 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 234.29 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 148.76 m3·mol-1 Chemaxon Polarizability 62.16 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 218.37682 predictedDeepCCS 1.0 (2019) [M+H]+ 220.07306 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.38786 predictedDeepCCS 1.0 (2019)
Drug created at November 25, 2020 21:33 / Updated at November 27, 2020 19:17