Enoxolone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Enoxolone
Accession Number
DB13089
Type
Small Molecule
Groups
Investigational
Description

Enoxolone (glycyrrhetic acid) has been investigated for the basic science of Apparent Mineralocorticoid Excess (AME).

Structure
Thumb
Synonyms
  • Glycyrrhetic Acid
Product Ingredients
IngredientUNIICASInChI Key
Enoxolone aluminumE3P03E2A654598-66-7Not applicable
Enoxolone sodiumE15REE98CW2508-76-1MOCOXAJEZKHXSF-IHMBCTQLSA-M
Potassium glycyrrhetinate5850KHR68O85985-61-1PWEZHTCCMJFGJY-IHMBCTQLSA-M
Categories
UNII
P540XA09DR
CAS number
471-53-4
Weight
Average: 470.694
Monoisotopic: 470.339609961
Chemical Formula
C30H46O4
InChI Key
MPDGHEJMBKOTSU-YKLVYJNSSA-N
InChI
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
IUPAC Name
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
SMILES
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C02283
PubChem Compound
10114
PubChem Substance
347829213
ChemSpider
9710
BindingDB
50233538
ChEBI
30853
ChEMBL
CHEMBL230006
HET
CBW
Wikipedia
Enoxolone
ATC Codes
D03AX10 — Enoxolone
PDB Entries
2w4q / 4pv5 / 5c71

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3CompletedBasic ScienceApparent Mineralocorticoid Excess (AME)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00172 mg/mLALOGPS
logP5.45ALOGPS
logP6.03ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity134.27 m3·mol-1ChemAxon
Polarizability55.22 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 50V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 30V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 50V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 30V, NegativeLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-014i-0000900000-027d29bdfec0cb682eab
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-014i-0000900000-7d4a004adc92eda07905
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-014i-0000900000-04e795c32f4f79f139f3
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0a6r-0004900000-5d9468128c8fc0642c7d
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0a4i-0009200000-c23de15fecaedafae33d
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-056r-0109000000-1bd1687c967adde80ff9
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-00di-0921000000-be6ecff38e178ed81d85
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-00di-0900000000-b5252030bb373e0bea68
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-00di-0900000000-81872dd2517f0319e2d5
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0000900000-84865ea36583c793b08e
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0000900000-eced6d2a003b7f1e7f25
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0000900000-cb4dce1be81651dfe0c9
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-1000900000-dfc08938f91fbc38d02d
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-2000900000-cac0744650f4e61a8155
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-004i-0001900000-d10a3b812ee3f2bd7ae4
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-004i-0001900000-bd0205b45b4ea1b11050
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-004i-0001900000-7caa5cad4a86023b9434
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-004i-0001900000-48f048602e2b6bca9c66
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-004i-0001900000-daf9714652cec6886198
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-004i-0001900000-092e72897395447ceb86
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-004i-0001900000-271355a022edb4ecf108
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-014i-0000900000-50d6fbf8cf39225ffc3d
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-014i-0000900000-bb74206a54bbcb27e673
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-0000900000-e21afd83e613142870d5
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-0110900000-c6181893a5ea2dd583ce
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-000j-1930000000-343ddde7e823744e33f7
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0532-3910000000-88f6eeec7ebe3895522d
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0aov-5900000000-cfb3d85c2586cee5d0bf
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0aou-7900000000-9299cc555d3fdf5892dc
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-052f-9600000000-d8ff670cd490d5459f47
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-05ox-9500000000-a827a9a1610bcf535b96
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-016u-9400000000-bacb5be6a57582272680
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-0000900000-29c60f4de8aababaf980
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-0000900000-1643fb7f275e23fde3aa
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-0100900000-9864e2efc2ae59be5ab8
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00dr-0921500000-c98f722ae7e70e86c11d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000j-0920000000-8fdceaabf14a85e5a5eb
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-002r-0982300000-9689eb9891b08df8844e
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0ftr-0696500000-f4afd81a6e00d1293fdf
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00n0-0693500000-7dbca20812a01c78b295
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00n0-0693500000-691f23a74d56be801c91
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00n0-0693500000-91bb2d7ad5a758c957e2
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00n0-0693500000-92f70441ce239b210f06
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00n0-0693500000-d62091b03bdac7bb8b8a
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-004i-0023900000-aa48625bffe40c6a0a46
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00n0-0693500000-35171eab9e142ef5ea43
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-000i-0693500000-3652238d4aa790dcb795
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-004i-0012900000-99ac2cee6470208f87f3
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-004i-0002900000-020791e70705d4e430d3
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0011900000-d01bbc6031ef236ed8a1
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0011900000-7d1c7530a9688bc80c2f
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-000x-0001339247-c6f6eb3a6000b69dd07e
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0001339258-fc1b8bfb1b3ab8daf705
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0000190003-038492f9c3bf62953dd8
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0000190002-c91b6273dac20e5bb8f5
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00di-3942500000-88ee50fff7b281a688f9
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00di-0731900000-8d150ea29dc5a526155e

Taxonomy

Description
This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Triterpenoids
Direct Parent
Triterpenoids
Alternative Parents
Cyclohexenones / Secondary alcohols / Cyclic alcohols and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Triterpenoid / Cyclohexenone / Cyclic alcohol / Secondary alcohol / Ketone / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
hydroxy monocarboxylic acid, pentacyclic triterpenoid, cyclic terpene ketone (CHEBI:30853) / Oleananes (C02283) / Oleanane triterpenoids (LMPR0106150014)

Drug created on October 20, 2016 20:53 / Updated on August 02, 2018 06:47