ContaminantDB: Withaperuvin F

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:28:10 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028452

Identification

Common Name

Withaperuvin F

Class

Small Molecule

Description

Constituent of Balanites aegyptiaca (soapberry tree fruits).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Kryptogenin	MeSH
3a,6a-Epoxy-4b,5,17b,20R-tetrahydroxy-1-oxo-5b,22R-witha-14,24-dienolide	HMDB

Chemical Formula

C₂₈H₃₈O₈

Average Molecular Mass

502.597 g/mol

Monoisotopic Mass

502.257 g/mol

CAS Registry Number

Not Available

IUPAC Name

7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-13-one

Traditional Name

7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-13-one

SMILES

CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC4OC5CC(=O)C(C)(C3CCC12C)C4(O)C5O

InChI Identifier

InChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3

InChI Key

YZKXYOSYQKJNOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
22-oxosteroid
21-oxosteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Oxosteroid
16-oxosteroid
Hydroxysteroid
Delta-5-steroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	0.4 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.38	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	129.29 m³·mol⁻¹	ChemAxon
Polarizability	54.24 Å³	ChemAxon
Number of Rings	6	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	splash10-000m-8748900000-c8d98921bc4e1c684e3e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0089-7043519000-3567ac03e0ab440d39f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0014980000-c338005d7fa0ac2d2a14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-9148510000-950ba9e96f5a028d99fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-6597000000-1845d45e3bb3735fd08b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0105690000-7f83e42fb9f44eddc0f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-1907210000-69b1cd41b72adf74f939	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9405000000-04bfeda4d52feae4c2db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0102970000-075e0ce87f93ff45f522	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gz0-9108310000-52290849e895b42aedbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1591000000-6cc0e1cc6f18166b36bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0004190000-0d9fc47e6531b1659f91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0n59-1009210000-33a919dab4fa4106ea25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0frx-9502000000-2e8d56a0020d690203a0	Spectrum