Fusicoccin
Star1
Identification
- Generic Name
- Fusicoccin
- DrugBank Accession Number
- DB01780
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 680.8226
Monoisotopic: 680.377177256 - Chemical Formula
- C36H56O12
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U14-3-3 protein epsilon 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 glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Terpene glycosides
- Direct Parent
- Diterpene glycosides
- Alternative Parents
- Fusicoccane diterpenoids / O-glycosyl compounds / Oxanes / Monosaccharides / Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acid esters / Oxacyclic compounds / Dialkyl ethers / Acetals show 3 more
- Substituents
- Acetal / Alcohol / Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Dicarboxylic acid or derivatives / Diterpene glycoside / Diterpenoid show 13 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- acetate ester (CHEBI:51015)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 20108-30-9
- InChI Key
- KXTYBXCEQOANSX-WYKQKOHHSA-N
- InChI
- InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
- IUPAC Name
- (2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate
- SMILES
- [H]\C1=C2/[C@@]([H])(COC)CC[C@@]2([H])[C@@]([H])(C)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(COC(C)(C)C=C)[C@@]([H])(O)[C@]([H])(OC(C)=O)[C@@]2([H])O)C2=C(C[C@]([H])(O)[C@]12C)[C@]([H])(C)COC(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447573
- PubChem Substance
- 46508360
- ChemSpider
- 394625
- ChEBI
- 51015
- ChEMBL
- CHEMBL4244843
- PDBe Ligand
- FSC
- Wikipedia
- Fusicoccin
- PDB Entries
- 1o9e / 1o9f / 2o98 / 3iqv / 3p1o / 3p1q / 3p1s / 4jdd / 5d3f / 5mxo … show 13 more
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 0.0849 mg/mL ALOGPS logP 2.42 ALOGPS logP 1.35 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 12.24 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 170.44 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 175.76 m3·mol-1 Chemaxon Polarizability 72.71 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 + 0.5176 Blood Brain Barrier + 0.7723 Caco-2 permeable - 0.7689 P-glycoprotein substrate Substrate 0.8991 P-glycoprotein inhibitor I Inhibitor 0.782 P-glycoprotein inhibitor II Inhibitor 0.5488 Renal organic cation transporter Non-inhibitor 0.8177 CYP450 2C9 substrate Non-substrate 0.9083 CYP450 2D6 substrate Non-substrate 0.8826 CYP450 3A4 substrate Substrate 0.7412 CYP450 1A2 substrate Non-inhibitor 0.8452 CYP450 2C9 inhibitor Non-inhibitor 0.7589 CYP450 2D6 inhibitor Non-inhibitor 0.9417 CYP450 2C19 inhibitor Non-inhibitor 0.8301 CYP450 3A4 inhibitor Non-inhibitor 0.8062 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9692 Ames test Non AMES toxic 0.7292 Carcinogenicity Non-carcinogens 0.9575 Biodegradation Not ready biodegradable 0.8091 Rat acute toxicity 3.4297 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.929 hERG inhibition (predictor II) Non-inhibitor 0.7824
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 269.2127117 predictedDarkChem Lite v0.1.0 [M-H]- 228.8002 predictedDeepCCS 1.0 (2019) [M+H]+ 268.0927117 predictedDarkChem Lite v0.1.0 [M+H]+ 230.52393 predictedDeepCCS 1.0 (2019) [M+Na]+ 269.0227117 predictedDarkChem Lite v0.1.0 [M+Na]+ 236.85289 predictedDeepCCS 1.0 (2019)
Targets
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1. Details14-3-3 protein epsilon
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Adapter protein implicated in the regulation of a large spectrum of both general and specialized signaling pathways. Binds to a large number of partners, usually by recognition of a phosphoserine o...
- Gene Name
- YWHAE
- Uniprot ID
- P62258
- Uniprot Name
- 14-3-3 protein epsilon
- Molecular Weight
- 29173.58 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