ContaminantDB: Heterotropan

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:54:38 UTC

Update Date

2016-11-09 01:17:57 UTC

Accession Number

CHEM024763

Identification

Common Name

Heterotropan

Class

Small Molecule

Description

Constituent of Piper cubeba (cubeb pepper). Heterotropan is found in herbs and spices.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₆

Average Molecular Mass

416.507 g/mol

Monoisotopic Mass

416.220 g/mol

CAS Registry Number

70280-35-2

IUPAC Name

1-[(1S,2R,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene

Traditional Name

1-[(1S,2R,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene

SMILES

COC1=CC(OC)=C(C=C1OC)[C@H]1[C@H](C)[C@H](C)[C@H]1C1=CC(OC)=C(OC)C=C1OC

InChI Identifier

InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14+,23-,24+

InChI Key

WCERJEZPIONOJU-HFSFOFKDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Cyclobutane lignans

Sub Class

Not Available

Direct Parent

Cyclobutane lignans

Alternative Parents

Substituents

Cyclobutane lignan skeleton
Dibenzylbutane lignan skeleton
Stilbene
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
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	0.0017 g/L	ALOGPS
logP	4.34	ALOGPS
logP	4.25	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.57 m³·mol⁻¹	ChemAxon
Polarizability	45.33 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0001900000-5160c9ccacc5bd360abe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1148900000-875424cba253110875ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01w0-4159000000-8070a29db5ff4fefe5ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001900000-61c21a2a533f2051dbfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-0109300000-0ae29a670447c9b35cd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0cdl-0119000000-44d9a4952ba249ad930d	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

Not Available

FooDB ID

FDB002681

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

13846426

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

Heterotropan (CHEM024763)

Structure for CHEM024763: Heterotropan