ContaminantDB: Physalin F

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:17:39 UTC

Update Date

2026-04-06 01:23:00 UTC

Accession Number

CHEM028207

Identification

Common Name

Physalin F

Class

Small Molecule

Description

Physalin J is found in fruits. Physalin J is a constituent of the famine food Physalis angulata (cutleaf ground cherry)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,6-Epxoyphysalin b	MeSH
5beta,6beta-Epoxyphysalin b	MeSH
Physalin F	MeSH

Chemical Formula

C₂₈H₃₀O₁₀

Average Molecular Mass

526.532 g/mol

Monoisotopic Mass

526.184 g/mol

CAS Registry Number

57423-71-9

IUPAC Name

15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.1¹,²⁰.0²,¹².0⁴,⁶.0⁶,¹¹.0¹⁵,¹⁹.0¹⁸,²³.0²¹,²⁶]triacont-8-ene-10,16,25,30-tetrone

Traditional Name

15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.1¹,²⁰.0²,¹².0⁴,⁶.0⁶,¹¹.0¹⁵,¹⁹.0¹⁸,²³.0²¹,²⁶]triacont-8-ene-10,16,25,30-tetrone

SMILES

CC12OC(=O)C3(O)CCC4C(CC5OC55CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

InChI Identifier

InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3

InChI Key

VSLWNSSUMFSGFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Physalins and derivatives

Direct Parent

Physalins and derivatives

Alternative Parents

Substituents

Physalin skeleton
Delta valerolactone
Delta_valerolactone
Oxepane
Cyclohexenone
Ketal
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Acetal
Dialkyl ether
Carboxylic acid derivative
Oxirane
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.02 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.92	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.96 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	124.23 m³·mol⁻¹	ChemAxon
Polarizability	51.77 Å³	ChemAxon
Number of Rings	9	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	splash10-000i-1910100000-b03ad0bc547e8313b1cd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-000i-4920030000-a92a424a9b0c261f2207	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000190000-5c3274c3144a0b6aee36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-1101390000-f30bf472604ff2cd2c5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500200000-ed175f9854ff98ee7e5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000290000-1be16a9cddb1c8729ede	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057i-0000690000-fb43ed9c238738937c3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-3760900000-a7992ea709789d234e1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-6b8f13942a0358bf3cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-0300190000-c516f79ad9c547d397a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-3905440000-b98a3ba777fbd19c3965	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-a09e301130798fa02997	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000190000-a89d63aaf3923ee83380	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0100690000-574c32db9d614474dd58	Spectrum