Identification
- Generic Name
- ginkgolide-J
- DrugBank Accession Number
- DB06746
- Background
Not Available
- Type
- Small Molecule
- Groups
- Nutraceutical
- Structure
Structure for ginkgolide-J (DB06746)
- Weight
- Average: 424.3986
Monoisotopic: 424.136946988 - Chemical Formula
- C20H24O10
- Synonyms
- Not Available
- External IDs
- BN-52024
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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 ginkgolides and bilobalides. These are diterpene lactones with a structure based either on the gingkolide or the bilobalide skeleton. The ginkgolide skeleton is a very rigid structure consisting of hexacyclic C20 trilactone. The cis-fused F/A/D/C ring junction forms an empty semi-ball hole, the D ring contains a cage form tetrahydrofuran ring which occupies the center of the empty hole, and the oxygen atoms of the D,C and F ring and 10-hydroxyl group consist of an analogous crown ether structure.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Terpene lactones
- Direct Parent
- Ginkgolides and bilobalides
- Alternative Parents
- Diterpenoids / Tricarboxylic acids and derivatives / Furofurans / Gamma butyrolactones / Tetrahydrofurans / Tertiary alcohols / Secondary alcohols / Cyclic alcohols and derivatives / Carboxylic acid esters / Polyols show 5 more
- Substituents
- Acetal / Alcohol / Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol / Diterpenoid / Furofuran / Gamma butyrolactone show 13 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M5297RI2UE
- CAS number
- 107438-79-9
- InChI Key
- LMEHVEUFNRJAAV-UKWFQYJJSA-N
- InChI
- InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1
- IUPAC Name
- (1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
- SMILES
- C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11154476
- PubChem Substance
- 99443282
- ChemSpider
- 26330341
- ZINC
- ZINC000008552018
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 6.96 mg/mL ALOGPS logP 0.23 ALOGPS logP -0.66 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 11.76 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 148.82 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 91.46 m3·mol-1 Chemaxon Polarizability 39.01 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8925 Blood Brain Barrier + 0.8691 Caco-2 permeable - 0.6866 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.6193 P-glycoprotein inhibitor II Non-inhibitor 0.8598 Renal organic cation transporter Non-inhibitor 0.939 CYP450 2C9 substrate Non-substrate 0.8503 CYP450 2D6 substrate Non-substrate 0.8661 CYP450 3A4 substrate Substrate 0.58 CYP450 1A2 substrate Non-inhibitor 0.9265 CYP450 2C9 inhibitor Non-inhibitor 0.9081 CYP450 2D6 inhibitor Non-inhibitor 0.964 CYP450 2C19 inhibitor Non-inhibitor 0.932 CYP450 3A4 inhibitor Non-inhibitor 0.9128 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9749 Ames test Non AMES toxic 0.6591 Carcinogenicity Non-carcinogens 0.9178 Biodegradation Not ready biodegradable 0.9673 Rat acute toxicity 2.5802 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9959 hERG inhibition (predictor II) Non-inhibitor 0.9557
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at September 06, 2010 19:47 / Updated at June 12, 2020 16:52