17-METHYL-17-ALPHA-DIHYDROEQUILENIN

Identification

Generic Name
17-METHYL-17-ALPHA-DIHYDROEQUILENIN
DrugBank Accession Number
DB06871
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 282.3768
Monoisotopic: 282.161979948
Chemical Formula
C19H22O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEstrogen receptor alphaNot AvailableHumans
UNuclear receptor coactivator 2Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / 17-hydroxysteroid / 2-naphthol / 3-hydroxy-delta-7-steroid / 3-hydroxysteroid / Alcohol / Aromatic homopolycyclic compound / Benzenoid / Cyclic alcohol / Delta-7-steroid
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
ZP488KVU9Q
CAS number
Not Available
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
(1R,3aS,11aS)-1,11a-dimethyl-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol
SMILES
[H][C@@]12CC[C@@](C)(O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12

References

General References
Not Available
PubChem Compound
9549180
PubChem Substance
99443342
ChemSpider
7828102
ZINC
ZINC000005048688
PDBe Ligand
17M
PDB Entries
2b1z

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
Polarizability32.72 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-MSsplash10-06dr-0290000000-42634b03abd94cefd682
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-e4239a2a710f421d1674
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-d313fd1b1654d60ea769
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kg-9380000000-ec64ae3c5009c1eb641e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-87152c1f4fbbe7f21557
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05i1-2920000000-19005318caeb8ed4bb93
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0290000000-54f7b61515404b9bfabb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-166.14633
predicted
DeepCCS 1.0 (2019)
[M+H]+168.50435
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.01756
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [Article]
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52