Jaspisamide A
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Identification
- Generic Name
- Jaspisamide A
- DrugBank Accession Number
- DB03850
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 856.998
Monoisotopic: 856.446988154 - Chemical Formula
- C44H64N4O13
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActin, alpha skeletal muscle Not Available Humans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Terpene lactones
- Direct Parent
- Diterpene lactones
- Alternative Parents
- Diterpenoids / Macrolides and analogues / Oxazoles / Heteroaromatic compounds / Secondary alcohols / Lactones / Cyclic ketones / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives show 5 more
- Substituents
- Alcohol / Alkanolamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic ketone / Dialkyl ether show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VMTDLKOWOZYTPX-RZKNNNBGSA-N
- InChI
- InChI=1S/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3/b14-10+,17-11+/t26-,27+,28+,29+,30+,31+,37-,38+,39+,42+/m1/s1
- IUPAC Name
- (10S,11R,14S,16S,20S,21R,24E)-14,16-dihydroxy-20-[(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl]-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione
- SMILES
- [H]\C(C[C@@]([H])(OC)[C@@]([H])(C)C(=O)CC[C@]([H])(C)[C@]([H])(C[C@]1([H])OC(=O)C[C@@]([H])(O)C[C@]([H])(O)CC(=O)[C@]([H])(C)[C@]([H])(OC)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)\C([H])=C([H])\CC[C@@]1([H])C)OC)=C(\[H])N(C)CO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288653
- PubChem Substance
- 46504632
- ChemSpider
- 4450772
- ZINC
- ZINC000263621129
- PDBe Ligand
- JAS
- PDB Entries
- 1qz6
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 0.0213 mg/mL ALOGPS logP 3.73 ALOGPS logP 4.25 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 13.98 Chemaxon pKa (Strongest Basic) 5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 230.15 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 244.04 m3·mol-1 Chemaxon Polarizability 93.3 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5325 Blood Brain Barrier - 0.8606 Caco-2 permeable - 0.6702 P-glycoprotein substrate Substrate 0.7447 P-glycoprotein inhibitor I Inhibitor 0.6008 P-glycoprotein inhibitor II Inhibitor 0.8631 Renal organic cation transporter Non-inhibitor 0.911 CYP450 2C9 substrate Non-substrate 0.8218 CYP450 2D6 substrate Non-substrate 0.8384 CYP450 3A4 substrate Substrate 0.6037 CYP450 1A2 substrate Non-inhibitor 0.8349 CYP450 2C9 inhibitor Non-inhibitor 0.885 CYP450 2D6 inhibitor Non-inhibitor 0.9075 CYP450 2C19 inhibitor Non-inhibitor 0.8619 CYP450 3A4 inhibitor Non-inhibitor 0.6722 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9291 Ames test Non AMES toxic 0.6711 Carcinogenicity Non-carcinogens 0.8903 Biodegradation Not ready biodegradable 0.8514 Rat acute toxicity 2.6260 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.924 hERG inhibition (predictor II) Non-inhibitor 0.8206
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 293.58264 predictedDeepCCS 1.0 (2019) [M+H]+ 295.30637 predictedDeepCCS 1.0 (2019) [M+Na]+ 301.6353 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsActin, alpha skeletal muscle
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells.
- Gene Name
- ACTA1
- Uniprot ID
- P68133
- Uniprot Name
- Actin, alpha skeletal muscle
- Molecular Weight
- 42050.67 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52