Hypothemycin
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Identification
- Generic Name
- Hypothemycin
- DrugBank Accession Number
- DB07905
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 378.377
Monoisotopic: 378.131467668 - Chemical Formula
- C19H22O8
- Synonyms
- Aigialomycin A
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 1 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 76958-67-3
- InChI Key
- SSNQAUBBJYCSMY-KNTMUCJRSA-N
- InChI
- InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
- IUPAC Name
- (2R,4R,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(15),9,16,18-tetraene-8,14-dione
- SMILES
- [H]\C1=C([H])\C(=O)[C@@H](O)[C@@H](O)C[C@H]2O[C@@H]2C2=C(C(O)=CC(OC)=C2)C(=O)O[C@@H](C)C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9929643
- PubChem Substance
- 99444376
- ChemSpider
- 8105274
- ChEBI
- 83275
- ChEMBL
- CHEMBL471474
- ZINC
- ZINC000034034438
- PDBe Ligand
- HMY
- PDB Entries
- 3c9w
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 1.86 mg/mL ALOGPS logP 0.95 ALOGPS logP 1.63 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 9.47 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 125.82 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 94.98 m3·mol-1 Chemaxon Polarizability 37.75 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9343 Blood Brain Barrier - 0.7476 Caco-2 permeable - 0.6182 P-glycoprotein substrate Substrate 0.7151 P-glycoprotein inhibitor I Non-inhibitor 0.7692 P-glycoprotein inhibitor II Non-inhibitor 0.9736 Renal organic cation transporter Non-inhibitor 0.9688 CYP450 2C9 substrate Non-substrate 0.8353 CYP450 2D6 substrate Non-substrate 0.8675 CYP450 3A4 substrate Non-substrate 0.5756 CYP450 1A2 substrate Non-inhibitor 0.8429 CYP450 2C9 inhibitor Non-inhibitor 0.9227 CYP450 2D6 inhibitor Non-inhibitor 0.8981 CYP450 2C19 inhibitor Non-inhibitor 0.8828 CYP450 3A4 inhibitor Non-inhibitor 0.7207 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9812 Ames test AMES toxic 0.6479 Carcinogenicity Non-carcinogens 0.9567 Biodegradation Not ready biodegradable 0.7722 Rat acute toxicity 2.5989 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9858 hERG inhibition (predictor II) Non-inhibitor 0.9396
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0009000000-d8a0c217f0d55dfa6fb5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-4e8ba7678ef42a779a74 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0009000000-15b9315f2e72e07c492f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-0009000000-5da9c28cf876c6cc95f8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-26cf4b12446619b9b718 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-1009000000-3daaaf8f87bce76a3283 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.6343732 predictedDarkChem Lite v0.1.0 [M-H]- 180.27512 predictedDeepCCS 1.0 (2019) [M+H]+ 196.1123732 predictedDarkChem Lite v0.1.0 [M+H]+ 182.41411 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.1493732 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.3111 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
- Gene Name
- MAPK1
- Uniprot ID
- P28482
- Uniprot Name
- Mitogen-activated protein kinase 1
- Molecular Weight
- 41389.265 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 15, 2010 21:26 / Updated at June 16, 2021 12:31