ContaminantDB: Heterophylol

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:47:14 UTC

Update Date

2016-11-09 01:21:05 UTC

Accession Number

CHEM034259

Identification

Common Name

Heterophylol

Class

Small Molecule

Description

Heterophylol is found in fruits. Heterophylol is a constituent of the root bark of Artocarpus heterophyllus (jackfruit).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6a,7,12,12a-tetrahydro-9,11-Dimethoxy-6,6-dimethyl-8-(3-methyl-2-butenyl)-6H-benzo[b]naphtho[2,3-D]pyran-3-ol, 9ci	HMDB

Chemical Formula

C₂₆H₃₂O₄

Average Molecular Mass

408.530 g/mol

Monoisotopic Mass

408.230 g/mol

CAS Registry Number

152841-81-1

IUPAC Name

9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-en-1-yl)-6a,7,12,12a-tetrahydro-6H-5-oxatetraphen-3-ol

Traditional Name

9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-en-1-yl)-6a,7,12,12a-tetrahydro-5-oxatetraphen-3-ol

SMILES

COC1=CC(OC)=C2CC3C(CC2=C1CC=C(C)C)C(C)(C)OC1=C3C=CC(O)=C1

InChI Identifier

InChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3

InChI Key

VDNFSSVVXBUKRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Tetralin
Naphthalene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.00078 g/L	ALOGPS
logP	6.22	ALOGPS
logP	5.94	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.99 m³·mol⁻¹	ChemAxon
Polarizability	46.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1149000000-c2a0073e7b0316a5ba11	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-014i-2041900000-af7de81e7707316cbf56	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	splash10-0a4i-0016900000-d70570213dcb6e1dcc40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-1159100000-1b81804d146d7fdf9e52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-7196000000-50b6d67a7f7e9bbe6cf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0001900000-20e1048f1f71db82967a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009800000-3a3081a048efdfbc879a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03k9-1009000000-24a57a9a8174e85ea4da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-0007900000-93886434121dc693a272	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-0196300000-5c7d6b776a32bd4ef174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0r0d-1039000000-bdc92ecf5599358322c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-150cf3642e69ed410a9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0005900000-7c0f4a5f79e3a3344e79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-0009100000-52b17b5c0e376d23dca7	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

HMDB0041126

FooDB ID

FDB021008

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057918

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35015111

ChEBI ID

176014

PubChem Compound ID

15227962

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.

Heterophylol (CHEM034259)

Structure for CHEM034259: Heterophylol