Identification
- Generic Name
- ginkgolide-M
- DrugBank Accession Number
- DB06747
- Background
Not Available
- Type
- Small Molecule
- Groups
- Nutraceutical
- Structure
Structure for ginkgolide-M (DB06747)
- Weight
- Average: 424.3986
Monoisotopic: 424.136946988 - Chemical Formula
- C20H24O10
- Synonyms
- Not Available
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
- Not Available
- 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 / Secondary alcohols / Cyclic alcohols and derivatives / Carboxylic acid esters / Polyols / Oxacyclic compounds show 4 more
- Substituents
- Acetal / Alcohol / Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol / Diterpenoid / Furofuran / Gamma butyrolactone show 12 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Z9XSZ8ZK7U
- CAS number
- 15291-78-8
- InChI Key
- KDKROYXEHCYLJQ-FJFAJXJPSA-N
- InChI
- InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6?,7+,8+,9-,10-,11-,12+,16-,18-,19+,20+/m0/s1
- IUPAC Name
- (1S,3R,6R,7S,8S,9R,10S,11R,12R,13R,16S)-8-tert-butyl-6,9,12-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]1C2[C@@H](OC1=O)[C@H](O)[C@]13[C@@H]4OC(=O)[C@]21O[C@@H]1OC(=O)[C@H](O)[C@]31[C@@H]([C@H]4O)C(C)(C)C
References
- General References
- Not Available
- External Links
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 7.96 mg/mL ALOGPS logP 0.6 ALOGPS logP -0.92 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 12.05 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 91.58 m3·mol-1 Chemaxon Polarizability 39.27 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 + 0.9433 Blood Brain Barrier + 0.8215 Caco-2 permeable - 0.6568 P-glycoprotein substrate Non-substrate 0.5488 P-glycoprotein inhibitor I Non-inhibitor 0.6702 P-glycoprotein inhibitor II Non-inhibitor 0.8005 Renal organic cation transporter Non-inhibitor 0.949 CYP450 2C9 substrate Non-substrate 0.8443 CYP450 2D6 substrate Non-substrate 0.8741 CYP450 3A4 substrate Non-substrate 0.5203 CYP450 1A2 substrate Non-inhibitor 0.929 CYP450 2C9 inhibitor Non-inhibitor 0.9358 CYP450 2D6 inhibitor Non-inhibitor 0.9555 CYP450 2C19 inhibitor Non-inhibitor 0.9641 CYP450 3A4 inhibitor Non-inhibitor 0.9505 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.974 Ames test Non AMES toxic 0.8284 Carcinogenicity Non-carcinogens 0.87 Biodegradation Not ready biodegradable 0.9805 Rat acute toxicity 2.0763 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9954 hERG inhibition (predictor II) Non-inhibitor 0.9723
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 19:48 / Updated at June 12, 2020 16:52