Record Information
Version1.0
Creation date2010-04-08 22:15:21 UTC
Update date2019-11-26 03:19:37 UTC
Primary IDFDB020920
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhysagulin A
DescriptionPhysagulin A belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Based on a literature review a small amount of articles have been published on Physagulin A.
CAS Number146713-98-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0049 g/LALOGPS
logP4.16ALOGPS
logP3.82ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)13.12ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area102.43 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity136.87 m³·mol⁻¹ChemAxon
Polarizability55.71 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H38O7
IUPAC name15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-4,14-dien-13-yl acetate
InChI IdentifierInChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3
InChI KeyGPTVOZHQPZXWDW-UHFFFAOYSA-N
Isomeric SMILESCC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C
Average Molecular Weight510.6185
Monoisotopic Molecular Weight510.26175357
Classification
Description Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentWithanolides and derivatives
Alternative Parents
Substituents
  • Withanolide-skeleton
  • Steroid ester
  • 5,6-epoxysteroid
  • Dihydropyranone
  • Oxepane
  • Cyclohexenone
  • Dicarboxylic acid or derivatives
  • Pyran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Cyclic alcohol
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Route of exposure:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhysagulin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0609-7453900000-51e2e279ce7d823632f4Spectrum
Predicted GC-MSPhysagulin A, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01b9-9300770000-4c2d71c5f1070567b1f8Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03du-0000930000-fb10fbebcec870197f342015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6y-3204900000-dcfa29855d5e7c65b5642015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9004400000-c55bfa48e513d2c536ff2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-2000950000-ca0936776dc42ec89bfa2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-4100910000-0f37f03dcc7bcc961f6f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9201300000-5144d8dc9e769ca236f02015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01tc-0105940000-d5fedad445e8068745be2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ti-1209710000-2452cb92477c1f0eb54c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1159-1965110000-7bf703cc2c2cff90bd172021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1000390000-4331a71cd4ea09dcb96b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9005730000-cf90039f5755be3f89882021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9417510000-25c5a686d7b13661ed222021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85110396
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41047
CRC / DFC (Dictionary of Food Compounds) IDNGM99-S:NGM99-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference