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Calyculin A
Identification
- Name
- Calyculin A
- Accession Number
- DB02860
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Calyculin A (DB02860)
- Weight
- Average: 1009.185
Monoisotopic: 1008.543604922 - Chemical Formula
- C50H81N4O15P
- Synonyms
- (-)-calyculin A
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein phosphatase PP1-gamma catalytic subunit 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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.
Drug Interaction Unlock Additional DataLevothyroxine Levothyroxine may increase the vasoconstricting activities of Calyculin A. Lidocaine The risk or severity of hypertension can be increased when Calyculin A is combined with Lidocaine. Liothyronine Liothyronine may increase the vasoconstricting activities of Calyculin A. Liotrix Liotrix may increase the vasoconstricting activities of Calyculin A. Patent Blue The risk or severity of hypotension can be increased when Patent Blue is combined with Calyculin A. Thyroid, porcine Thyroid, porcine may increase the vasoconstricting activities of Calyculin A. Thyrotropin alfa Thyrotropin alfa may increase the vasoconstricting activities of Calyculin A. Additional Data Available- Extended DescriptionExtended Description
Extended description of the mechanism of action and particular properties of each drug interaction.
Learn more - Severity
- Evidence Level
- ActionAction
An effect category for each drug interaction. Know how this interaction affects the subject drug.
Learn more
- Food Interactions
- Not Available
Products
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Monoterpenoids
- Direct Parent
- Aromatic monoterpenoids
- Alternative Parents
- Pentoses / 2,4-disubstituted oxazoles / Ketals / Monoalkyl phosphates / N-acyl amines / Oxanes / Tetrahydrofurans / Heteroaromatic compounds / 1,3-aminoalcohols / 1,2-aminoalcohols show 12 more
- Substituents
- 1,2-aminoalcohol / 1,3-aminoalcohol / 2,4-disubstituted 1,3-oxazole / Acetal / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aromatic monoterpenoid show 35 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- monoterpenoid (CHEBI:41791)
Chemical Identifiers
- UNII
- 7D07U14TK3
- CAS number
- 101932-71-2
- InChI Key
- FKAWLXNLHHIHLA-YCBIHMBMSA-N
- InChI
- InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
- IUPAC Name
- {[(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid
- SMILES
- [H][[email protected]@]1(O[[email protected]]2(C[[email protected]@H](O)[[email protected]](C)[[email protected]](C\C=C\C3=COC(=N3)[[email protected]@H](C)CCNC(=O)[[email protected]@H](O)[[email protected]@H](O)[[email protected]](COC)N(C)C)O2)C(C)(C)[[email protected]]1OP(O)(O)=O)[[email protected]](C[[email protected]](O)[[email protected]](C)[[email protected]](O)[[email protected]](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC
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 0.249 mg/mL ALOGPS logP 3.65 ALOGPS logP 1.77 ChemAxon logS -3.6 ALOGPS pKa (Strongest Acidic) 1.15 ChemAxon pKa (Strongest Basic) 8.22 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 16 ChemAxon Hydrogen Donor Count 8 ChemAxon Polar Surface Area 286.99 Å2 ChemAxon Rotatable Bond Count 26 ChemAxon Refractivity 267.1 m3·mol-1 ChemAxon Polarizability 107.46 Å3 ChemAxon Number of Rings 3 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 - 0.9434 Blood Brain Barrier - 0.9771 Caco-2 permeable - 0.6726 P-glycoprotein substrate Substrate 0.8079 P-glycoprotein inhibitor I Inhibitor 0.66 P-glycoprotein inhibitor II Non-inhibitor 0.9619 Renal organic cation transporter Non-inhibitor 0.9254 CYP450 2C9 substrate Non-substrate 0.8241 CYP450 2D6 substrate Non-substrate 0.8143 CYP450 3A4 substrate Substrate 0.6457 CYP450 1A2 substrate Non-inhibitor 0.7723 CYP450 2C9 inhibitor Non-inhibitor 0.8017 CYP450 2D6 inhibitor Non-inhibitor 0.887 CYP450 2C19 inhibitor Non-inhibitor 0.7683 CYP450 3A4 inhibitor Non-inhibitor 0.897 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9696 Ames test Non AMES toxic 0.5987 Carcinogenicity Non-carcinogens 0.9067 Biodegradation Not ready biodegradable 0.8264 Rat acute toxicity 2.7759 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8202 hERG inhibition (predictor II) Non-inhibitor 0.74
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
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine phosphatase activity
- Specific Function
- Protein phosphatase that associates with over 200 regulatory proteins to form highly specific holoenzymes which dephosphorylate hundreds of biological targets. Protein phosphatase 1 (PP1) is essent...
- Gene Name
- PPP1CC
- Uniprot ID
- P36873
- Uniprot Name
- Serine/threonine-protein phosphatase PP1-gamma catalytic subunit
- Molecular Weight
- 36983.4 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. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52
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