ContaminantDB: Mulberrin

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

Record Information

Version

1.0

Creation Date

2016-05-25 20:55:09 UTC

Update Date

2016-11-09 01:17:39 UTC

Accession Number

CHEM023233

Identification

Common Name

Mulberrin

Class

Small Molecule

Description

Mulberrin is found in fruits. Mulberrin is a constituent of the root bark of Morus alba (white mulberry)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-buten-1-yl)-4H-chromen-4-one	MeSH
Kuwanon C	MeSH
Mul compoound	MeSH
Norartocarpin	ChEMBL, HMDB
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	HMDB
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₅H₂₆O₆

Average Molecular Mass

422.470 g/mol

Monoisotopic Mass

422.173 g/mol

CAS Registry Number

62949-79-5

IUPAC Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

mulberrin

SMILES

CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3

InChI Key

UWQYBLOHTQWSQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
8-prenylated flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110895 )

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	0.0059 g/L	ALOGPS
logP	4.66	ALOGPS
logP	5.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.7 m³·mol⁻¹	ChemAxon
Polarizability	45.73 Å³	ChemAxon
Number of Rings	3	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-0009400000-4210925cffaf9d547765	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-0416900000-f111c5634d6c35fe8cf3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-0009400000-4210925cffaf9d547765	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-0416900000-f111c5634d6c35fe8cf3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-2019500000-681e51a2035ca411b11d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2000049000-282e16483c6a51e2dece	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-00dj-0381900000-5daf56305381c76fe39f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-0169100000-df344304a65e8cc8f112	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-376cb197500f25a7043c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-0195000000-417a108ee85084839615	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0003900000-0abc4043209d5d666f25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009200000-4074bffc856e7e73d7a9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-0793000000-72e0c35055d32ed9d5bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00dj-0292800000-cf22a48248f4e1db71bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0006900000-fd95aa3cd25c625702b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2009300000-b97e07d01f6207f5d75c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-3191000000-5b01af00f877bf1a9775	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-6ecdd57fad95a8cbc69b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0116900000-5595afe27978edcac724	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-1926100000-fcdbb18f8190aa49e7c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-9a76091e85d6c52ac33b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-9a76091e85d6c52ac33b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0090400000-90fe89499a70443b99e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-992577a540f8cfc09aec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-992577a540f8cfc09aec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-0190100000-03f43a9deaf0a910f41c	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

HMDB0029507

FooDB ID

FDB000642

Phenol Explorer ID

Not Available

KNApSAcK ID

C00004028

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4587687

ChEBI ID

544480

PubChem Compound ID

5481958

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.

Mulberrin (CHEM023233)

Structure for CHEM023233: Mulberrin