Ulapualide A
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Identification
- Generic Name
- Ulapualide A
- DrugBank Accession Number
- DB03021
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 883.0352
Monoisotopic: 882.462638218 - Chemical Formula
- C46H66N4O13
- 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
- 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 / Dicarboxylic acids and derivatives / Oxazoles / Heteroaromatic compounds / Secondary alcohols / Lactones / Cyclic ketones / Carboxylic acid esters / Oxacyclic compounds show 6 more
- Substituents
- Alcohol / Alkanolamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic ketone / Dialkyl ether show 19 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
- DIOFXPZEAVIPDB-GSMFZUCRSA-N
- InChI
- InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18?/t27-,28?,29-,30+,31+,34-,39-,40-,41-,44?/m0/s1
- IUPAC Name
- (5S,9S,10S)-11-[(10S,16S,20S,21R,22S,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-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)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate
- SMILES
- [H]C(=C([H])C([H])(C)C([H])(OC(C)=O)[C@]([H])(C)C(=O)CC[C@]([H])(C)[C@]([H])(C[C@]1([H])OC(=O)C[C@@]([H])(O)CCCC(=O)C[C@]([H])(C)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)\C([H])=C([H])\C[C@]([H])(OC)[C@@]1([H])C)OC)N(C)CO
References
- General References
- Not Available
- External Links
- PDB Entries
- 1s22
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 0.0132 mg/mL ALOGPS logP 4.52 ALOGPS logP 5.08 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 14.03 Chemaxon pKa (Strongest Basic) 4.36 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 226.99 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 251.67 m3·mol-1 Chemaxon Polarizability 94.72 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 + 0.7486 Blood Brain Barrier - 0.855 Caco-2 permeable - 0.6798 P-glycoprotein substrate Substrate 0.7427 P-glycoprotein inhibitor I Inhibitor 0.616 P-glycoprotein inhibitor II Inhibitor 0.8092 Renal organic cation transporter Non-inhibitor 0.9087 CYP450 2C9 substrate Non-substrate 0.8542 CYP450 2D6 substrate Non-substrate 0.8346 CYP450 3A4 substrate Substrate 0.5983 CYP450 1A2 substrate Non-inhibitor 0.8503 CYP450 2C9 inhibitor Non-inhibitor 0.9016 CYP450 2D6 inhibitor Non-inhibitor 0.9076 CYP450 2C19 inhibitor Non-inhibitor 0.8868 CYP450 3A4 inhibitor Non-inhibitor 0.6355 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9485 Ames test Non AMES toxic 0.654 Carcinogenicity Non-carcinogens 0.9037 Biodegradation Not ready biodegradable 0.8614 Rat acute toxicity 2.5326 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9327 hERG inhibition (predictor II) Non-inhibitor 0.8615
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 281.80737 predictedDeepCCS 1.0 (2019) [M+H]+ 283.46054 predictedDeepCCS 1.0 (2019) [M+Na]+ 289.6174 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