ContaminantDB: Carissanol

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:13:58 UTC

Update Date

2016-11-09 01:17:45 UTC

Accession Number

CHEM023689

Identification

Common Name

Carissanol

Class

Small Molecule

Description

Carissanol is found in fruits. Carissanol is a constituent of Carissa edulis (agam)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Bis(4-hydroxy-3-methoxybenzyl)tetrahydro-2,3-furandiol	HMDB
4,4',8,9-Tetrahydroxy-3,3'-dimethoxy-9,9'-epoxylignan	HMDB
Tetrahydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2,3-furandiol, 9ci	HMDB

Chemical Formula

C₂₀H₂₄O₇

Average Molecular Mass

376.400 g/mol

Monoisotopic Mass

376.152 g/mol

CAS Registry Number

87402-76-4

IUPAC Name

3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol

Traditional Name

3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol

SMILES

COC1=C(O)C=CC(CC2COC(O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3

InChI Key

LHQJDCXEZZAFKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactols

Alternative Parents

Substituents

Dibenzylbutyrolactol
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Organoheterocyclic compound
Ether
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.11 g/L	ALOGPS
logP	1.35	ALOGPS
logP	2.09	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.16 m³·mol⁻¹	ChemAxon
Polarizability	38.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n1-0916000000-58c299bf03f3d9d9fd55	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0fdk-3021139000-4803de68080a36ae1110	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0319000000-a85e8a697d02437ebedb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-0947000000-93e284dc88fb34f9d7b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1901000000-8ea1a9ad807b26614543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-0069000000-77878deb0720c1b82eb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-0349000000-cd349eb365410d157ea5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05i9-1944000000-36e040e71f990dbe003d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0309000000-9f650d6c144785a94ca2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1901000000-6d8d5d7781452f7b6ae6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-1920000000-86e4ce923f04de40b694	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0039000000-cce86cc8dce9f0b7838e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1329000000-0714af15b15a8006f8dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0659000000-a4bbf82da6c495b3b30f	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

HMDB0030081

FooDB ID

FDB001392

Phenol Explorer ID

Not Available

KNApSAcK ID

C00053924

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

302138

ChEBI ID

Not Available

PubChem Compound ID

340931

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Carissanol (CHEM023689)

Structure for CHEM023689: Carissanol