ContaminantDB: 7-Hydroxysecoisolariciresinol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 20:47:01 UTC

Update Date

2016-11-09 01:17:37 UTC

Accession Number

CHEM023015

Identification

Common Name

7-Hydroxysecoisolariciresinol

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₅

Average Molecular Mass

374.471 g/mol

Monoisotopic Mass

374.209 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol

Traditional Name

4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol

SMILES

CC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](CC)C(O)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3/t15-,17+,22?/m1/s1

InChI Key

BBZFADZHJBEXSO-QQROTITISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Aromatic alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	4.51	ALOGPS
logP	4.79	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.22 m³·mol⁻¹	ChemAxon
Polarizability	41.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0119000000-33c5ef9db54e3db29427	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kdr-0579000000-e96c05e5ec07b0328cd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00m3-6695000000-40fac8f5767668a2b8c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-be8ee933a1572212ac3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-0019000000-833ed74c87d421684320	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05di-0349000000-c1972b505a95efc22de3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0239000000-81a8075e6fd5be9f55a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0934000000-e13b61913cf814409b83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0931000000-c77b80d22dcf92c4ff51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-ee879ae9bfff147841e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-0459000000-fe6ad833c48620868264	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05g0-0975000000-df71539225739337ac4f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0301743

FooDB ID

FDB000332

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

59696175

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

7-Hydroxysecoisolariciresinol (CHEM023015)

Structure for CHEM023015: 7-Hydroxysecoisolariciresinol