Calyculin A
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Identification
- Generic Name
- Calyculin A
- DrugBank Accession Number
- DB02860
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 1009.185
Monoisotopic: 1008.543604922 - Chemical Formula
- C50H81N4O15P
- Synonyms
- (-)-calyculin A
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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.
Drug Interaction Integrate drug-drug
interactions in your softwareChloroprocaine The risk or severity of adverse effects can be increased when Calyculin A is combined with Chloroprocaine. Levothyroxine 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. Oxytocin The risk or severity of hypertension can be increased when Calyculin A is combined with Oxytocin. 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. Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
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)
- Affected organisms
- Not Available
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][C@@]1(O[C@]2(C[C@@H](O)[C@H](C)[C@H](C\C=C\C3=COC(=N3)[C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)O2)C(C)(C)[C@H]1OP(O)(O)=O)[C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](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

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- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52