ContaminantDB: Mulberrofuran M

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:46:39 UTC

Update Date

2016-11-09 01:18:28 UTC

Accession Number

CHEM027495

Identification

Common Name

Mulberrofuran M

Class

Small Molecule

Description

Constituent of Morus alba (white mulberry). Mulberrofuran M is found in fruits.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(+-)-p-Chlorphenylalanine	HMDB
3-(4-Chlorophenyl)-DL-alanine	HMDB
3-(p-Chlorophenyl)-alanine	HMDB
3-(p-Chlorophenyl)-DL-alanine	HMDB
4-Chloro-3-phenyl-L-alanine	HMDB
4-Chloro-3-phenylalanine	HMDB
4-Chloro-DL-phenylalanine	HMDB
4-Chloro-phenylalanine	HMDB
4-Chlorophenylalanine	HMDB
C-Pal	HMDB
C9H10ClNO2	HMDB
CPD W/O isomeric designation	HMDB
DL-3-(4-Chlorophenyl)alanine	HMDB
DL-3-(p-Chlorophenyl)alanine	HMDB
DL-p-Chlorophenylalanine	HMDB
DL-Pcpa	HMDB
Fenchlonine	HMDB
Fenclonin	HMDB
Fenclonina	HMDB
Fenclonine	HMDB
Fencloninum	HMDB
L-p-Chlorophenylalanine	HMDB
p-Chloro-DL-phenylalanine	HMDB
p-Chlorophenylalanine	HMDB
p-Clorophenylalanine	HMDB
Para-chlorophenylalanine	HMDB
PCP	HMDB
PCPA	HMDB
16-Hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl 2,4-dihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₂O₁₀

Average Molecular Mass

590.533 g/mol

Monoisotopic Mass

590.121 g/mol

CAS Registry Number

101365-03-1

IUPAC Name

16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4(9),5,7,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate

Traditional Name

16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4(9),5,7,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate

SMILES

CC12CC(C3=C(C4=C(O3)C=C(C=C4OC(=O)C3=C(O)C=C(O)C=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=O)C1=CC=C(O)C=C1O2

InChI Identifier

InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3

InChI Key

UCGIUWUATGREEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzopyran
Chromane
Salicylic acid or derivatives
1-benzopyran
Benzoate ester
Benzofuran
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Vinylogous acid
Carboxylic acid ester
Ketone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen 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	0.018 g/L	ALOGPS
logP	5.25	ALOGPS
logP	6.45	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.8 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.75 m³·mol⁻¹	ChemAxon
Polarizability	60.55 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	0	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	splash10-000i-3900100000-9894677e49dfb568cab1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a5i-2920101000-5eb4b047170253018d74	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Mulberrofuran M,1TMS,#1" TMS) - 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_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 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_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 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 (TMS_3_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 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_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 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	splash10-000f-0300590000-8580d2a4b7c6f93b0926	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900640000-8e39b68c042e89dfd476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-5911000000-c94fb36f51945d5b0863	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0200290000-ffa779ab7e883ec1b3da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0k9i-0900370000-32e50ea4063b30bda02a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3910200000-001e11f4d6a019e94905	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-d7017357807693dabb4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-0200590000-1ce3bafc8f03c702212a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fxx-4200590000-1622df79536f4c496306	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0200090000-98609a43b3eaca51bbb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0536-0400790000-197de3ce36605caf5026	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2300960000-1eb5612df7f45a9c1629	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

HMDB0033261

FooDB ID

FDB011284

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

10218753

ChEBI ID

Not Available

PubChem Compound ID

21594897

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Cheetham SC, Heal DJ: Evidence that RU 24969-induced locomotor activity in C57/B1/6 mice is specifically mediated by the 5-HT1B receptor. Br J Pharmacol. 1993 Dec;110(4):1621-9.

2. Melnikova VI, Ugrumov MV, Proshlyakova EV, Calas A, Thibault J: Tyrosine hydroxylase expression in differentiating neurons of the rat arcuate nucleus: stimulatory influence of serotonin afferents. Neural Plast. 2001;8(4):271-84.

3. Izquierdo A, Carlos K, Ostrander S, Rodriguez D, McCall-Craddolph A, Yagnik G, Zhou F: Impaired reward learning and intact motivation after serotonin depletion in rats. Behav Brain Res. 2012 Aug 1;233(2):494-9. doi: 10.1016/j.bbr.2012.05.032. Epub 2012 May 28.

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

Mulberrofuran M (CHEM027495)

Structure for CHEM027495: Mulberrofuran M