ContaminantDB: Bisisodiospyrin

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:50:29 UTC

Update Date

2016-11-09 01:17:56 UTC

Accession Number

CHEM024655

Identification

Common Name

Bisisodiospyrin

Class

Small Molecule

Description

Bisisodiospyrin is found in fruits. Bisisodiospyrin is a constituent of roots of Diospyros lotus (date plum)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₄H₂₆O₁₂

Average Molecular Mass

746.670 g/mol

Monoisotopic Mass

746.142 g/mol

CAS Registry Number

30276-87-0

IUPAC Name

8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-6-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-6-methyl-1,4-dihydronaphthalene-1,4-dione

Traditional Name

8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-6-methylnaphthalene-1,4-dione

SMILES

CC1=CC(O)=C2C(=O)C=CC(=O)C2=C1C1=C(C)C=C2C(=O)C=C(C(=O)C2=C1O)C1=CC(=O)C2=CC(C)=C(C(O)=C2C1=O)C1=C2C(=O)C=CC(=O)C2=C(O)C=C1C

InChI Identifier

InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3

InChI Key

HIBRRCAYIWFCBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.002 g/L	ALOGPS
logP	4.85	ALOGPS
logP	8.2	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	217.48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	208.69 m³·mol⁻¹	ChemAxon
Polarizability	76.76 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 (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 (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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0000000900-f9d6e8e30adec9921b62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fu-0019204700-71441ff4f6e808b2a872	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f77-0049002300-e02a00728e2d3e12a31d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000900-ef854d2e469770848ab5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-0105000900-da002629bb0acb70084b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-3259001600-dda5f30d5cf39e111a5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-48775b58fc4d8285ae4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-1d09ba1e09fbc0355592	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-040a-0302001900-334e06fcb55148b5a812	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000900-0ad6d05cc1d1bd286087	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000000900-0ad6d05cc1d1bd286087	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xs-0019002500-12d4a1e15bcc8ae1ad78	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

HMDB0030642

FooDB ID

FDB002547

Phenol Explorer ID

Not Available

KNApSAcK ID

C00043316

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

147938

ChEBI ID

Not Available

PubChem Compound ID

169144

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.

Bisisodiospyrin (CHEM024655)

Structure for CHEM024655: Bisisodiospyrin