Hematoxylin

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 rates
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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
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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
KEGG Compound
C09931
ChemSpider
390940
BindingDB
50263183
ChEBI
5601
ChEMBL
CHEMBL477197
ZINC
ZINC000000155806
Wikipedia
Haematoxylin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.618 mg/mLALOGPS
logP0.94ALOGPS
logP1.47Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.17Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area110.38 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity77.48 m3·mol-1Chemaxon
Polarizability29.62 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-03e2ad4634efccdf5f4f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0594000000-55f41235b041e8b1fa55
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-46cd49643a9a2b08b693
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02vi-1940000000-8069f5d9ef02d25da59a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0069000000-e398f04d73c0eddc3fdd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-1690000000-cd854c35924f736f9e00
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.5033311
predicted
DarkChem Lite v0.1.0
[M+H]+180.4473311
predicted
DarkChem Lite v0.1.0
[M+Na]+180.8073311
predicted
DarkChem Lite v0.1.0

Drug created at July 27, 2022 14:41 / Updated at December 01, 2022 11:31