Hematoxylin
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Hematoxylin
- DrugBank Accession Number
- DB16871
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 302.282
Monoisotopic: 302.079038171 - Chemical Formula
- C16H14O6
- Synonyms
- Haematoxylin
- Hydroxybrasilin
- Hydroxybrazilin
- External IDs
- C.I. 75290
- NSC-270085
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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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
- YKM8PY2Z55
- CAS number
- 517-28-2
- InChI Key
- WZUVPPKBWHMQCE-XJKSGUPXSA-N
- InChI
- InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1
- IUPAC Name
- (1R,10S)-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol
- SMILES
- [H][C@]12C3=CC(O)=C(O)C=C3C[C@@]1(O)COC1=C2C=CC(O)=C1O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C09931
- ChemSpider
- 390940
- BindingDB
- 50263183
- ChEBI
- 5601
- ChEMBL
- CHEMBL477197
- ZINC
- ZINC000000155806
- Wikipedia
- Haematoxylin
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 0.618 mg/mL ALOGPS logP 0.94 ALOGPS logP 1.47 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 9.17 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 110.38 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 77.48 m3·mol-1 Chemaxon Polarizability 29.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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 splash10-0udi-0009000000-03e2ad4634efccdf5f4f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-0594000000-55f41235b041e8b1fa55 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-46cd49643a9a2b08b693 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02vi-1940000000-8069f5d9ef02d25da59a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0069000000-e398f04d73c0eddc3fdd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-1690000000-cd854c35924f736f9e00 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]- 180.5033311 predictedDarkChem Lite v0.1.0 [M+H]+ 180.4473311 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.8073311 predictedDarkChem Lite v0.1.0
Drug created at July 27, 2022 14:41 / Updated at December 01, 2022 11:31