Identification
- Generic Name
- Boldione
- DrugBank Accession Number
- DB07373
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Boldione (DB07373)
- Weight
- Average: 284.3927
Monoisotopic: 284.177630012 - Chemical Formula
- C19H24O2
- Synonyms
- 1-Dehydroandrostenedione
- 1,4-Androstadiene-3,17-dione
- Androsta-1,4-diene-3,17-dione
- Androstadienedione
- External IDs
- J38.935H
- NSC-49080
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPentaerythritol tetranitrate reductase Not Available Enterobacter cloacae - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Androstane steroids
- Direct Parent
- Androgens and derivatives
- Alternative Parents
- 3-oxo delta-1,4-steroids / 17-oxosteroids / Delta-1,4-steroids / Cyclic ketones / Organic oxides / Hydrocarbon derivatives
- Substituents
- 17-oxosteroid / 3-oxo-delta-1,4-steroid / 3-oxosteroid / Aliphatic homopolycyclic compound / Androgen-skeleton / Carbonyl group / Cyclic ketone / Delta-1,4-steroid / Hydrocarbon derivative / Ketone
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- 3-oxo steroid, 17-oxo steroid (CHEBI:40799)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2166Q8568W
- CAS number
- 897-06-3
- InChI Key
- LUJVUUWNAPIQQI-QAGGRKNESA-N
- InChI
- InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
- IUPAC Name
- (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione
- SMILES
- [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
References
- Synthesis Reference
Merle G. Wovcha, Candice B. Biggs, Thomas R. Pyke, "Process for preparing androsta-1,4-diene-3,17-dione and androst-4-ene-3,17-dione." U.S. Patent US4293645, issued July, 1977.
US4293645- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003422
- PubChem Compound
- 13472
- PubChem Substance
- 99443844
- ChemSpider
- 12893
- BindingDB
- 91718
- ChEBI
- 40799
- ChEMBL
- CHEMBL1078534
- ZINC
- ZINC000003881421
- PDBe Ligand
- ANB
- Wikipedia
- Boldione
- PDB Entries
- 1h62 / 4c3y / 7p18 / 8kcz
Clinical Trials
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
Property Value Source Water Solubility 0.0169 mg/mL ALOGPS logP 2.78 ALOGPS logP 3.93 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 18.39 Chemaxon pKa (Strongest Basic) -5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 84.7 m3·mol-1 Chemaxon Polarizability 32.45 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9793 Caco-2 permeable + 0.8011 P-glycoprotein substrate Substrate 0.5526 P-glycoprotein inhibitor I Inhibitor 0.8564 P-glycoprotein inhibitor II Non-inhibitor 0.6615 Renal organic cation transporter Non-inhibitor 0.6632 CYP450 2C9 substrate Non-substrate 0.8548 CYP450 2D6 substrate Non-substrate 0.9131 CYP450 3A4 substrate Substrate 0.7193 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.9387 CYP450 2D6 inhibitor Non-inhibitor 0.9386 CYP450 2C19 inhibitor Non-inhibitor 0.8138 CYP450 3A4 inhibitor Non-inhibitor 0.8483 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8067 Ames test Non AMES toxic 0.9508 Carcinogenicity Non-carcinogens 0.9313 Biodegradation Not ready biodegradable 0.9343 Rat acute toxicity 1.5360 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7599 hERG inhibition (predictor II) Non-inhibitor 0.7469
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.8353156 predictedDarkChem Lite v0.1.0 [M-H]- 175.7778156 predictedDarkChem Lite v0.1.0 [M-H]- 165.93645 predictedDeepCCS 1.0 (2019) [M+H]+ 176.2402156 predictedDarkChem Lite v0.1.0 [M+H]+ 176.7878156 predictedDarkChem Lite v0.1.0 [M+H]+ 168.26982 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.0873156 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.2358156 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.34294 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Enterobacter cloacae
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- onr
- Uniprot ID
- P71278
- Uniprot Name
- Pentaerythritol tetranitrate reductase
- Molecular Weight
- 39488.93 Da
References
- 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 21:20 / Updated at June 12, 2020 16:52