Hypothemycin
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Explore a selection of our essential drug information below, or:
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
- Clinical Trials
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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
- 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 cascade. They participate also in a signaling cascade initiated by activated KIT and KITLG/SCF. Depending on the cellular context, the MAPK/ERK cascade mediates diverse biological functions such as cell growth, adhesion, survival and differentiation through the regulation of transcription, translation, cytoskeletal rearrangements. The MAPK/ERK cascade also plays a role in initiation and regulation of meiosis, mitosis, and postmitotic functions in differentiated cells by phosphorylating a number of transcription factors. About 160 substrates have already been discovered for ERKs. Many of these substrates are localized in the nucleus, and seem to participate in the regulation of transcription upon stimulation. However, other substrates are found in the cytosol as well as in other cellular organelles, and those are responsible for processes such as translation, mitosis and apoptosis. Moreover, the MAPK/ERK cascade is also involved in the regulation of the endosomal dynamics, including lysosome processing and endosome cycling through the perinuclear recycling compartment (PNRC); as well as in the fragmentation of the Golgi apparatus during mitosis. The substrates include transcription factors (such as ATF2, BCL6, ELK1, ERF, FOS, HSF4 or SPZ1), cytoskeletal elements (such as CANX, CTTN, GJA1, MAP2, MAPT, PXN, SORBS3 or STMN1), regulators of apoptosis (such as BAD, BTG2, CASP9, DAPK1, IER3, MCL1 or PPARG), regulators of translation (such as EIF4EBP1 and FXR1) and a variety of other signaling-related molecules (like ARHGEF2, DCC, FRS2 or GRB10). Protein kinases (such as RAF1, RPS6KA1/RSK1, RPS6KA3/RSK2, RPS6KA2/RSK3, RPS6KA6/RSK4, SYK, MKNK1/MNK1, MKNK2/MNK2, RPS6KA5/MSK1, RPS6KA4/MSK2, MAPKAPK3 or MAPKAPK5) and phosphatases (such as DUSP1, DUSP4, DUSP6 or DUSP16) are other substrates which enable the propagation the MAPK/ERK signal to additional cytosolic and nuclear targets, thereby extending the specificity of the cascade. Mediates phosphorylation of TPR in response to EGF stimulation. May play a role in the spindle assembly checkpoint. Phosphorylates PML and promotes its interaction with PIN1, leading to PML degradation. Phosphorylates CDK2AP2 (By similarity)
- Specific Function
- ATP binding
- 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