NAV

Lavendustin A

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Lavendustin A
DrugBank Accession Number
DB16768
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 381.384
Monoisotopic: 381.121237336
Chemical Formula
C21H19NO6
Synonyms
Not Available
External IDs
  • NSC 678027
  • RG 14355
  • RG-14355
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Pharmacology

Indication

Not Available

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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
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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
3Y0G32G2RV
CAS number
125697-92-9
InChI Key
ULTTYPMRMMDONC-UHFFFAOYSA-N
InChI
InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
IUPAC Name
5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid
SMILES
OC(=O)C1=C(O)C=CC(=C1)N(CC1=CC=CC=C1O)CC1=CC(O)=CC=C1O

References

General References
Not Available
ChemSpider
3757
BindingDB
50038202
ChEBI
92413
ChEMBL
CHEMBL103552
ZINC
ZINC000003873083

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 Solubility0.0392 mg/mLALOGPS
logP3.53ALOGPS
logP4.45Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)3.47Chemaxon
pKa (Strongest Basic)1.75Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area121.46 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity104.89 m3·mol-1Chemaxon
Polarizability38.4 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-001i-0009000000-9278ff474dbd87d37a72
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q0-0049000000-21bb8ad6c5cfad5c92be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06z9-0389000000-d70e3b478d15d3091e0f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w4i-0790000000-b80af16145c2f25fb1aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06tf-2393000000-335f434913bfa180377e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-0093000000-b82874aff6578390adc0
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]-205.6150253
predicted
DarkChem Lite v0.1.0
[M-H]-205.7675253
predicted
DarkChem Lite v0.1.0
[M-H]-174.94312
predicted
DeepCCS 1.0 (2019)
[M+H]+206.5100253
predicted
DarkChem Lite v0.1.0
[M+H]+206.1170253
predicted
DarkChem Lite v0.1.0
[M+H]+177.30112
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.5260253
predicted
DarkChem Lite v0.1.0
[M+Na]+205.4335253
predicted
DarkChem Lite v0.1.0
[M+Na]+184.03914
predicted
DeepCCS 1.0 (2019)

Drug created at March 16, 2022 23:51 / Updated at March 17, 2022 22:25