Secoisolariciresinol

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

Identification

Name
Secoisolariciresinol
Accession Number
DB12179
Type
Small Molecule
Groups
Investigational
Description

Secoisolariciresinol has been used in trials studying the prevention of Breast Cancer.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
M8QRJ7JEJH
CAS number
29388-59-8
Weight
Average: 362.4168
Monoisotopic: 362.172938564
Chemical Formula
C20H26O6
InChI Key
PUETUDUXMCLALY-HOTGVXAUSA-N
InChI
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
IUPAC Name
(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
SMILES
COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0013692
KEGG Compound
C18167
PubChem Compound
65373
PubChem Substance
347828466
ChemSpider
58845
BindingDB
50240914
ChEBI
65004
ChEMBL
CHEMBL368347
Wikipedia
Secoisolariciresinol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionCancer, Breast1

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 Solubility0.012 mg/mLALOGPS
logP2.05ALOGPS
logP2.33ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity99.29 m3·mol-1ChemAxon
Polarizability38.56 Å3ChemAxon
Number of Rings2ChemAxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-0931000000-1875abcf0a77c29ef991

Taxonomy

Description
This compound belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety.
Kingdom
Organic compounds
Super Class
Lignans, neolignans and related compounds
Class
Dibenzylbutane lignans
Sub Class
Dibenzylbutanediol lignans
Direct Parent
Dibenzylbutanediol lignans
Alternative Parents
Methoxyphenols / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Primary alcohols / Hydrocarbon derivatives
Substituents
Dibenzylbutanediol / Methoxyphenol / Anisole / Phenoxy compound / Phenol ether / Methoxybenzene / Phenol / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Monocyclic benzene moiety
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
secoisolariciresinol (CHEBI:65004) / Lignans (C18167)

Drug created on October 20, 2016 15:33 / Updated on November 02, 2018 07:21