ContaminantDB: 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:14:31 UTC

Update Date

2016-11-09 01:20:56 UTC

Accession Number

CHEM033533

Identification

Common Name

5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan

Class

Small Molecule

Description

5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan is found in fruits. 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan is a constituent of the roots of Muntingia calabura (Jamaica cherry).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈O₁₂

Average Molecular Mass

662.680 g/mol

Monoisotopic Mass

662.236 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-[8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-5-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

Traditional Name

5-[8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-5-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

SMILES

COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(O)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C36H38O12/c1-41-27-15-21(19-7-9-25(47-33(19)31(27)39)17-11-23(37)35(45-5)29(13-17)43-3)22-16-28(42-2)32(40)34-20(22)8-10-26(48-34)18-12-24(38)36(46-6)30(14-18)44-4/h11-16,25-26,37-40H,7-10H2,1-6H3

InChI Key

GBQSWSKEZIAPTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
8-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Biphenol
Chromane
Benzopyran
O-dimethoxybenzene
Methoxyphenol
1-benzopyran
Dimethoxybenzene
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxacycle
Ether
Organoheterocyclic compound
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	0.0063 g/L	ALOGPS
logP	4.53	ALOGPS
logP	5.68	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.21 m³·mol⁻¹	ChemAxon
Polarizability	71.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-001j-0200009000-54ede8988e7b16cffd56	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0100309000-e5bd1c3f80c6499c4b4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0317904000-312319ce0ff067c1122a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0926113000-41a2da30d6f2035e2440	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000009000-aec8874b159a257cac0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qa-0000219000-2e3ca76b4665a8fdb39a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f72-0100694000-0658c440897357f0e6e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000019000-8a9aa78f0b700efd1aa9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000029000-3a2a178a7189779c0110	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-0100094000-af7c322c90d9e5c1129b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000009000-52f79b72003c551fa30a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-0000049000-4afb6071462249119c62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n1-2000079000-46fdfe21cb589d0c138f	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

HMDB0040318

FooDB ID

FDB020041

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

35014928

ChEBI ID

Not Available

PubChem Compound ID

75072287

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.

5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan (CHEM033533)

Structure for CHEM033533: 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan