Reidispongiolide A
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Identification
- Generic Name
- Reidispongiolide A
- DrugBank Accession Number
- DB04774
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 958.2675
Monoisotopic: 957.617741875 - Chemical Formula
- C54H87NO13
- 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 / Dihydropyranones / Dicarboxylic acids and derivatives / Tertiary carboxylic acid amides / Enoate esters / Lactones / Ketones / Oxacyclic compounds / Dialkyl ethers show 4 more
- Substituents
- Aliphatic heteropolycyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Dicarboxylic acid or derivatives / Dihydropyranone / Diterpene lactone show 17 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LOYDTENNTZZQJM-DIUYYEMASA-N
- InChI
- InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1
- IUPAC Name
- N-[(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl]-N-methylformamide
- SMILES
- CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(C)\C[C@H](CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@H](C[C@@H](OC)\C=C\[C@@H]1C)OC)OC)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289284
- PubChem Substance
- 46505889
- ChemSpider
- 4451279
- ZINC
- ZINC000169621246
- PDBe Ligand
- RGA
- PDB Entries
- 2asm
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 0.000436 mg/mL ALOGPS logP 6.18 ALOGPS logP 7.54 Chemaxon logS -6.3 ALOGPS pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 154.59 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 271.13 m3·mol-1 Chemaxon Polarizability 107.45 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.525 Blood Brain Barrier + 0.6266 Caco-2 permeable + 0.555 P-glycoprotein substrate Non-substrate 0.6069 P-glycoprotein inhibitor I Inhibitor 0.8458 P-glycoprotein inhibitor II Inhibitor 0.7588 Renal organic cation transporter Non-inhibitor 0.8033 CYP450 2C9 substrate Non-substrate 0.8709 CYP450 2D6 substrate Non-substrate 0.8439 CYP450 3A4 substrate Substrate 0.6663 CYP450 1A2 substrate Non-inhibitor 0.7054 CYP450 2C9 inhibitor Non-inhibitor 0.8555 CYP450 2D6 inhibitor Non-inhibitor 0.91 CYP450 2C19 inhibitor Non-inhibitor 0.789 CYP450 3A4 inhibitor Non-inhibitor 0.7402 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8699 Ames test Non AMES toxic 0.6064 Carcinogenicity Non-carcinogens 0.896 Biodegradation Not ready biodegradable 0.5329 Rat acute toxicity 2.5041 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7463 hERG inhibition (predictor II) Non-inhibitor 0.9531
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 301.28464 predictedDeepCCS 1.0 (2019) [M+H]+ 303.0084 predictedDeepCCS 1.0 (2019) [M+Na]+ 309.24814 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
- 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 11, 2007 17:49 / Updated at June 12, 2020 16:52