Physalin P (CHEM032960)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:50:12 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032960
Identification
Common NamePhysalin P
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H30O10
Average Molecular Mass526.538 g/mol
Monoisotopic Mass526.184 g/mol
CAS Registry Number149204-27-3
IUPAC Name(1S,2R,5R,9S,14R,17S,18R,21R,24S,26R,27R)-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-11,15-diene-4,10,22,29-tetrone
Traditional Name(1S,2R,5R,9S,14R,17S,18R,21R,24S,26R,27R)-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-11,15-diene-4,10,22,29-tetrone
SMILES[H][C@@]12[C@]34OC[C@]5([H])C(=O)O[C@@]([H])(C[C@]15C)[C@@]1(C)OC(=O)[C@@](O)(CCC5([H])[C@]3([H])C=C[C@]3(O)CC=CC(=O)[C@@]53C)[C@@]21OC4=O
InChI IdentifierInChI=1S/C28H30O10/c1-22-11-17-24(3)28-19(22)27(21(32)38-28,35-12-15(22)18(30)36-17)14-6-9-25(33)8-4-5-16(29)23(25,2)13(14)7-10-26(28,34)20(31)37-24/h4-6,9,13-15,17,19,33-34H,7-8,10-12H2,1-3H3/t13?,14-,15+,17-,19-,22-,23+,24+,25+,26-,27+,28+/m0/s1
InChI KeyLDYGFZHEHXLMTL-GJFGNQQKSA-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).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPhysalins and derivatives
Direct ParentPhysalins and derivatives
Alternative Parents
Substituents
  • Physalin skeleton
  • Tricarboxylic acid or derivatives
  • Furopyran
  • Cyclohexenone
  • Delta_valerolactone
  • Delta valerolactone
  • Pyran
  • Oxane
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Tertiary alcohol
  • Furan
  • Cyclic alcohol
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP1.15ALOGPS
logP0.91ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.21ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area145.66 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity126.77 m³·mol⁻¹ChemAxon
Polarizability50.62 ųChemAxon
Number of Rings8ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0000390000-6cad9f4aaacee966d392Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-1101890000-fbe06158b1edb396468eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-3004900000-4afa9ed0a8369a46cd69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000390000-8274f674e1387d26b14fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-0000790000-eed87204c16b6e9c4079Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-0140900000-d97ca642a26feee29998Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available