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
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- 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. 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.
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. - 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 307.68546 predictedDeepCCS 1.0 (2019) [M+H]+ 309.35333 predictedDeepCCS 1.0 (2019) [M+Na]+ 315.51016 predictedDeepCCS 1.0 (2019)
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