NAV

20-Hydroxyecdysone

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

Identification

Generic Name
20-Hydroxyecdysone
DrugBank Accession Number
DB16935
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 480.642
Monoisotopic: 480.308703757
Chemical Formula
C27H44O7
Synonyms
  • 20-hydroxy-.alpha.-ecdysone
  • Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2.beta.,3.beta.,5.beta.,22r)-
  • Commisterone
  • Crustecdyson
  • Crustecdysone
  • Ecdysten
  • Ecdysteron
  • Ecdysterone
  • Ekdisten
  • Isoinokosterone
  • Polypodin a
  • Polypodin c
  • Polypodine a
  • Polypodine c
  • Viticosterone
External IDs
  • NSC-629484
  • THE-7
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Pharmacology

Indication

Not Available

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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

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
779A7KPL0Y
CAS number
5289-74-7
InChI Key
NKDFYOWSKOHCCO-YPVLXUMRSA-N
InChI
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
IUPAC Name
(1S,3aS,5aR,7R,8S,9aR,9bR,11aR)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one
SMILES
[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O

References

General References
Not Available
Human Metabolome Database
HMDB0030180
ChemSpider
4573597
BindingDB
50326777
ChEBI
16587
ChEMBL
CHEMBL224128
ZINC
ZINC000238809241
PDBe Ligand
20E
Wikipedia
20-Hydroxyecdysone
PDB Entries
2r40

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3Active Not RecruitingTreatmentGiardia Lamblia Infection1
Not AvailableUnknown StatusTreatmentImpaired Glucose Tolerance1

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 Solubility0.415 mg/mLALOGPS
logP1.3ALOGPS
logP0.61Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)13.26Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area138.45 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity128.88 m3·mol-1Chemaxon
Polarizability53.81 Å3Chemaxon
Number of Rings4Chemaxon
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at September 13, 2022 22:13 / Updated at September 29, 2023 14:17