17-METHYL-17-ALPHA-DIHYDROEQUILENIN

Identification

Name
17-METHYL-17-ALPHA-DIHYDROEQUILENIN
Accession Number
DB06871
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 282.3768
Monoisotopic: 282.161979948
Chemical Formula
C19H22O2
InChI Key
FQMQOMRDADWGJJ-GBESFXJTSA-N
InChI
InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
IUPAC Name
(11S,14R,15S)-14,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol
SMILES
[H][[email protected]@]12CC[[email protected]@](C)(O)[[email protected]@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEstrogen receptor alphaNot AvailableHuman
UNuclear receptor coactivator 2Not AvailableHuman
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
PubChem Compound
9549180
PubChem Substance
99443342
ChemSpider
7828102
HET
17M
PDB Entries
2b1z

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00218 mg/mLALOGPS
logP4.54ALOGPS
logP4.02ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity84.5 m3·mol-1ChemAxon
Polarizability32.7 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9276
Caco-2 permeable+0.8998
P-glycoprotein substrateSubstrate0.7043
P-glycoprotein inhibitor INon-inhibitor0.9089
P-glycoprotein inhibitor IINon-inhibitor0.9312
Renal organic cation transporterNon-inhibitor0.8208
CYP450 2C9 substrateNon-substrate0.7664
CYP450 2D6 substrateNon-substrate0.8246
CYP450 3A4 substrateSubstrate0.7445
CYP450 1A2 substrateInhibitor0.9387
CYP450 2C9 inhibitorNon-inhibitor0.9514
CYP450 2D6 inhibitorNon-inhibitor0.9492
CYP450 2C19 inhibitorNon-inhibitor0.9143
CYP450 3A4 inhibitorNon-inhibitor0.8404
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7868
Ames testNon AMES toxic0.9269
CarcinogenicityNon-carcinogens0.8665
BiodegradationNot ready biodegradable0.9833
Rat acute toxicity2.1501 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8963
hERG inhibition (predictor II)Inhibitor0.665
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Estrane steroids
Direct Parent
Estrogens and derivatives
Alternative Parents
3-hydroxy delta-7-steroids / 17-hydroxysteroids / Delta-7-steroids / Phenanthrols / Naphthols and derivatives / Tetralins / 1-hydroxy-2-unsubstituted benzenoids / Tertiary alcohols / Cyclic alcohols and derivatives / Hydrocarbon derivatives
Substituents
Estrogen-skeleton / 3-hydroxy-delta-7-steroid / 3-hydroxysteroid / Hydroxysteroid / 17-hydroxysteroid / Delta-7-steroid / Phenanthrol / Phenanthrene / 2-naphthol / Naphthalene
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
Gene Name
ESR1
Uniprot ID
P03372
Uniprot Name
Estrogen receptor
Molecular Weight
66215.45 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transcription coactivator activity
Specific Function
Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF-2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to ...
Gene Name
NCOA2
Uniprot ID
Q15596
Uniprot Name
Nuclear receptor coactivator 2
Molecular Weight
159155.645 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:17 / Updated on December 01, 2017 15:42